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AURORAFEINCHEMIE-ZINC06049848

 MMsINC code: MMs00476710
Type: Neutral
Formula: C22H29ClN2O2
SMILES:   Clc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H29ClN2O2/c1-13(2)19(24-20(26)17-3-5-18(23)6-4-17)21(27)25-22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,13-16,19H,7-12H2,1-2H3,(H,24,26)(H,25,27)/t14-,15+,16-,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.939 g/mol  logS: -5.9951  SlogP: 4.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920505  Sterimol/B1: 2.3919  Sterimol/B2: 3.80307  Sterimol/B3: 3.98982
  Sterimol/B4: 8.44723  Sterimol/L: 17.813 
 
 Surface and Volume Properties
  Accessible surface: 636.339  Positive charged surface: 404.321  Negative charged surface: 232.018  Volume: 375.625
  Hydrophobic surface: 555.254  Hydrophilic surface: 81.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.