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CHEMDIV-ZINC01072813

 MMsINC code: MMs00862178
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(C)c1cc2c([nH]c(C)c2CCN2C(=O)C3C(C4CC3C=C4)C2=O)cc1
InChI:   InChI=1/C21H22N2O3/c1-11-15(16-10-14(26-2)5-6-17(16)22-11)7-8-23-20(24)18-12-3-4-13(9-12)19(18)21(23)25/h3-6,10,12-13,18-19,22H,7-9H2,1-2H3/t12-,13+,18+,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -3.02095  SlogP: 2.83449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488634  Sterimol/B1: 2.31297  Sterimol/B2: 3.50204  Sterimol/B3: 3.61023
  Sterimol/B4: 9.50947  Sterimol/L: 16.3903 
 
 Surface and Volume Properties
  Accessible surface: 595.383  Positive charged surface: 398.079  Negative charged surface: 192.31  Volume: 336.125
  Hydrophobic surface: 462.189  Hydrophilic surface: 133.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.