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CHEMDIV-ZINC04103997

 MMsINC code: MMs00926673
Type: Neutral
Formula: C20H23N3O3
SMILES:   OC(=O)C1C2CC(CC2)C1C(=O)Nc1nn(cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C20H23N3O3/c1-12-2-4-13(5-3-12)11-23-9-8-16(22-23)21-19(24)17-14-6-7-15(10-14)18(17)20(25)26/h2-5,8-9,14-15,17-18H,6-7,10-11H2,1H3,(H,25,26)(H,21,22,24)/t14-,15+,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=115.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.9749  SlogP: 3.19162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083783  Sterimol/B1: 2.29647  Sterimol/B2: 4.12625  Sterimol/B3: 4.28933
  Sterimol/B4: 7.11499  Sterimol/L: 17.3506 
 
 Surface and Volume Properties
  Accessible surface: 609.98  Positive charged surface: 411.491  Negative charged surface: 198.489  Volume: 338.25
  Hydrophobic surface: 473.518  Hydrophilic surface: 136.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00926674
CHEMDIV-ZINC04103997