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CHEMDIV-ZINC04675742

 MMsINC code: MMs00941443
Type: Neutral
Formula: C27H35N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(CCCC)CC
InChI:   InChI=1/C27H35N3O2/c1-4-7-18-30(5-2)19-10-17-28-27(31)24-20-26(29-25-12-9-8-11-23(24)25)21-13-15-22(16-14-21)32-6-3/h8-9,11-16,20H,4-7,10,17-19H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -6.36339  SlogP: 5.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383701  Sterimol/B1: 2.74552  Sterimol/B2: 5.22903  Sterimol/B3: 5.40068
  Sterimol/B4: 12.2171  Sterimol/L: 17.362 
 
 Surface and Volume Properties
  Accessible surface: 832.091  Positive charged surface: 570.1  Negative charged surface: 251.189  Volume: 457.375
  Hydrophobic surface: 701.957  Hydrophilic surface: 130.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00941444
CHEMDIV-ZINC04675742