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PUBCHEM-ZINC06079940

 MMsINC code: MMs03532534
Type: Neutral
Formula: C18H19ClN2O2
SMILES:   Clc1ccc(cc1)C(N1CC(CCC1)C(O)=O)c1cccnc1
InChI:   InChI=1/C18H19ClN2O2/c19-16-7-5-13(6-8-16)17(14-3-1-9-20-11-14)21-10-2-4-15(12-21)18(22)23/h1,3,5-9,11,15,17H,2,4,10,12H2,(H,22,23)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.815 g/mol  logS: -2.80508  SlogP: 3.7165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184643  Sterimol/B1: 2.77702  Sterimol/B2: 3.18046  Sterimol/B3: 4.45549
  Sterimol/B4: 9.88885  Sterimol/L: 13.5003 
 
 Surface and Volume Properties
  Accessible surface: 547.394  Positive charged surface: 328.157  Negative charged surface: 219.237  Volume: 308.375
  Hydrophobic surface: 441.998  Hydrophilic surface: 105.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.