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COMGENEX-ZINC04756312

 MMsINC code: MMs01158254
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(C)c1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)c1ccccc1C
InChI:   InChI=1/C23H23N3O3/c1-15-6-3-4-9-18(15)23(28)26-11-10-20-19(14-26)22(27)25-21(24-20)13-16-7-5-8-17(12-16)29-2/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -5.1939  SlogP: 2.87459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102637  Sterimol/B1: 2.30466  Sterimol/B2: 2.76914  Sterimol/B3: 5.98677
  Sterimol/B4: 7.25518  Sterimol/L: 18.2443 
 
 Surface and Volume Properties
  Accessible surface: 654.326  Positive charged surface: 450.092  Negative charged surface: 204.234  Volume: 374.125
  Hydrophobic surface: 545.235  Hydrophilic surface: 109.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.