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KEYORGANICS-ZINC04039203

 MMsINC code: MMs02117965
Type: Neutral
Formula: C24H24ClNO2
SMILES:   Clc1ccccc1CN1c2c(cccc2)C2(OC1=O)C1CC3CC2CC(C1)C3
InChI:   InChI=1/C24H24ClNO2/c25-21-7-3-1-5-17(21)14-26-22-8-4-2-6-20(22)24(28-23(26)27)18-10-15-9-16(12-18)13-19(24)11-15/h1-8,15-16,18-19H,9-14H2/t15-,16+,18-,19+,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.914 g/mol  logS: -6.88343  SlogP: 6.7261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171389  Sterimol/B1: 2.52717  Sterimol/B2: 3.74676  Sterimol/B3: 4.43325
  Sterimol/B4: 8.40906  Sterimol/L: 14.0105 
 
 Surface and Volume Properties
  Accessible surface: 566.824  Positive charged surface: 358.121  Negative charged surface: 208.703  Volume: 363.625
  Hydrophobic surface: 529.278  Hydrophilic surface: 37.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.