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COMGENEX-ZINC06837797

 MMsINC code: MMs01215990
Type: Neutral
Formula: C25H26N2O3
SMILES:   o1cccc1CNC(=O)CC(c1ccccc1OC)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C25H26N2O3/c1-3-17-8-6-11-20-22(16-27-25(17)20)21(19-10-4-5-12-23(19)29-2)14-24(28)26-15-18-9-7-13-30-18/h4-13,16,21,27H,3,14-15H2,1-2H3,(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.6523  SlogP: 5.43667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15027  Sterimol/B1: 2.85835  Sterimol/B2: 4.71917  Sterimol/B3: 5.61056
  Sterimol/B4: 9.39097  Sterimol/L: 17.9495 
 
 Surface and Volume Properties
  Accessible surface: 711.716  Positive charged surface: 449.218  Negative charged surface: 258.344  Volume: 404.25
  Hydrophobic surface: 609.599  Hydrophilic surface: 102.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.