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PUBCHEM-ZINC03736478

 MMsINC code: MMs03063967
Type: Neutral
Formula: C19H19ClN2O
SMILES:   Clc1cc(C2NCCc3c2[nH]c2c3cc(cc2)C)c(OC)cc1
InChI:   InChI=1/C19H19ClN2O/c1-11-3-5-16-14(9-11)13-7-8-21-18(19(13)22-16)15-10-12(20)4-6-17(15)23-2/h3-6,9-10,18,21-22H,7-8H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.827 g/mol  logS: -4.77856  SlogP: 4.46889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144074  Sterimol/B1: 3.86605  Sterimol/B2: 4.74837  Sterimol/B3: 5.05081
  Sterimol/B4: 6.52386  Sterimol/L: 14.3685 
 
 Surface and Volume Properties
  Accessible surface: 565.33  Positive charged surface: 344.916  Negative charged surface: 214.786  Volume: 311.25
  Hydrophobic surface: 539.789  Hydrophilic surface: 25.541
 
 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


MMs03063968
PUBCHEM-ZINC03736478