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NCID-ZINC04821635

 MMsINC code: MMs02409440
Type: Neutral
Formula: C34H35N3O2
SMILES:   O1c2c(ccc(N(CC)CC)c2)C2(N(C(=O)c3c2cccc3)c2ccccc2)c2c1cc(N(C
C)CC)cc2
InChI:   InChI=1/C34H35N3O2/c1-5-35(6-2)25-18-20-29-31(22-25)39-32-23-26(36(7-3)8-4)19-21-30(32)34(29)28-17-13-12-16-27(28)33(38)37(34)24-14-10-9-11-15-24/h9-23H,5-8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.673 g/mol  logS: -8.61969  SlogP: 7.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278105  Sterimol/B1: 4.78533  Sterimol/B2: 6.07208  Sterimol/B3: 7.84706
  Sterimol/B4: 8.55923  Sterimol/L: 18.2258 
 
 Surface and Volume Properties
  Accessible surface: 823.333  Positive charged surface: 527.879  Negative charged surface: 295.454  Volume: 526.875
  Hydrophobic surface: 679.662  Hydrophilic surface: 143.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.