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IBS-ZINC04334509

 MMsINC code: MMs01885047
Type: Neutral
Formula: C21H22ClN3O
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)NC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H22ClN3O/c22-17-6-7-19-16(12-17)13-20(24-19)21(26)23-18-8-10-25(11-9-18)14-15-4-2-1-3-5-15/h1-7,12-13,18,24H,8-11,14H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.88 g/mol  logS: -4.92629  SlogP: 4.4821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704418  Sterimol/B1: 2.36284  Sterimol/B2: 3.3704  Sterimol/B3: 4.84427
  Sterimol/B4: 6.8111  Sterimol/L: 20.2379 
 
 Surface and Volume Properties
  Accessible surface: 650.359  Positive charged surface: 369.255  Negative charged surface: 275.704  Volume: 357.125
  Hydrophobic surface: 578.753  Hydrophilic surface: 71.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01885048
IBS-ZINC04334509