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COMGENEX-ZINC04382362

 MMsINC code: MMs01135820
Type: Tautomer
Formula: C23H25N3O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)N1CCC(CC1)C)c1n2c(nc1)C=CC=C2
InChI:   InChI=1/C23H25N3O3/c1-16-7-10-25(11-8-16)23(27)13-18(17-5-6-20-21(12-17)29-15-28-20)19-14-24-22-4-2-3-9-26(19)22/h2-6,9,12,14,16,18H,7-8,10-11,13,15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -3.6191  SlogP: 3.8898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106525  Sterimol/B1: 3.16181  Sterimol/B2: 4.79246  Sterimol/B3: 5.29043
  Sterimol/B4: 8.15352  Sterimol/L: 16.6125 
 
 Surface and Volume Properties
  Accessible surface: 659.375  Positive charged surface: 456.382  Negative charged surface: 202.992  Volume: 376.75
  Hydrophobic surface: 545.571  Hydrophilic surface: 113.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01135819
COMGENEX-ZINC04382362