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COMGENEX-ZINC05097033

 MMsINC code: MMs01174851
Type: Neutral
Formula: C27H26N2O
SMILES:   O=C(NCc1c2c(ccnc2)c(cc1)-c1ccc(cc1)C)C(CC)c1ccccc1
InChI:   InChI=1/C27H26N2O/c1-3-23(20-7-5-4-6-8-20)27(30)29-17-22-13-14-24(21-11-9-19(2)10-12-21)25-15-16-28-18-26(22)25/h4-16,18,23H,3,17H2,1-2H3,(H,29,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.518 g/mol  logS: -7.59741  SlogP: 6.28662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684549  Sterimol/B1: 2.08303  Sterimol/B2: 2.71195  Sterimol/B3: 6.53658
  Sterimol/B4: 6.85539  Sterimol/L: 21.4814 
 
 Surface and Volume Properties
  Accessible surface: 708.365  Positive charged surface: 441.539  Negative charged surface: 254.419  Volume: 408.875
  Hydrophobic surface: 639.24  Hydrophilic surface: 69.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.