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NCID-ZINC05742705

 MMsINC code: MMs02493606
Type: Neutral
Formula: C45H44N4
SMILES:   N(=C(\NCC)/C(c1ccccc1)c1ccccc1)/c1ccc(cc1)Cc1ccc(\N=C(/NCC)\
C(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C45H44N4/c1-3-46-44(42(36-17-9-5-10-18-36)37-19-11-6-12-20-37)48-40-29-25-34(26-30-40)33-35-27-31-41(32-28-35)49-45(47-4-2)43(38-21-13-7-14-22-38)39-23-15-8-16-24-39/h5-32,42-43H,3-4,33H2,1-2H3,(H,46,48)(H,47,49)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 640.875 g/mol  logS: -11.6931  SlogP: 10.2206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115207  Sterimol/B1: 2.09857  Sterimol/B2: 5.18129  Sterimol/B3: 6.84537
  Sterimol/B4: 9.37963  Sterimol/L: 22.0655 
 
 Surface and Volume Properties
  Accessible surface: 1073.26  Positive charged surface: 662.356  Negative charged surface: 410.904  Volume: 676.5
  Hydrophobic surface: 1009.3  Hydrophilic surface: 63.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.