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CHEMDIV-ZINC06912960

MMsINC code: MMs01060002

Type: Neutral
Formula: C21H23ClN2O
SMILES:   Clc1ccccc1CCNC(=O)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C21H23ClN2O/c1-4-24-15(3)14(2)18-13-17(9-10-20(18)24)21(25)23-12-11-16-7-5-6-8-19(16)22/h5-10,13H,4,11-12H2,1-3H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.6173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.881 g/mol  logS: -5.07965  SlogP: 5.17031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334531  Sterimol/B1: 2.42094  Sterimol/B2: 3.78903  Sterimol/B3: 4.53577
  Sterimol/B4: 7.48759  Sterimol/L: 19.3905 
 
 Surface and Volume Properties
  Accessible surface: 638.413  Positive charged surface: 357.544  Negative charged surface: 275.647  Volume: 355.875
  Hydrophobic surface: 568.47  Hydrophilic surface: 69.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.