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CHEMBRIDGE-ZINC00454658

 MMsINC code: MMs00620194
Type: Neutral
Formula: C18H21ClN2O
SMILES:   Clc1cc(NC(=O)CCN(Cc2ccccc2)CC)ccc1
InChI:   InChI=1/C18H21ClN2O/c1-2-21(14-15-7-4-3-5-8-15)12-11-18(22)20-17-10-6-9-16(19)13-17/h3-10,13H,2,11-12,14H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.832 g/mol  logS: -4.19618  SlogP: 4.4571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955071  Sterimol/B1: 2.57162  Sterimol/B2: 3.75862  Sterimol/B3: 4.29097
  Sterimol/B4: 9.1462  Sterimol/L: 15.9473 
 
 Surface and Volume Properties
  Accessible surface: 592.3  Positive charged surface: 341.98  Negative charged surface: 250.319  Volume: 314.875
  Hydrophobic surface: 523.533  Hydrophilic surface: 68.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00620195
CHEMBRIDGE-ZINC00454658