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COMGENEX-ZINC05074838

 MMsINC code: MMs01173470
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(CC)c1ccc(cc1)-c1c2c(cncc2)c(cc1)CNC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C27H26N2O2/c1-3-19-5-7-21(8-6-19)27(30)29-17-22-11-14-24(25-15-16-28-18-26(22)25)20-9-12-23(13-10-20)31-4-2/h5-16,18H,3-4,17H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -7.71176  SlogP: 6.05927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052847  Sterimol/B1: 2.30263  Sterimol/B2: 4.21576  Sterimol/B3: 5.08232
  Sterimol/B4: 8.00738  Sterimol/L: 21.6209 
 
 Surface and Volume Properties
  Accessible surface: 743.122  Positive charged surface: 472.435  Negative charged surface: 256.393  Volume: 416
  Hydrophobic surface: 629.091  Hydrophilic surface: 114.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.