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MAYBRIDGE-ZINC00141420

 MMsINC code: MMs02139608
Type: Neutral
Formula: C17H20ClN3O
SMILES:   Clc1ccc(NC(=O)N2CC(CCC2)Cn2cccc2)cc1
InChI:   InChI=1/C17H20ClN3O/c18-15-5-7-16(8-6-15)19-17(22)21-11-3-4-14(13-21)12-20-9-1-2-10-20/h1-2,5-10,14H,3-4,11-13H2,(H,19,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.82 g/mol  logS: -2.81677  SlogP: 4.352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713102  Sterimol/B1: 2.35878  Sterimol/B2: 2.88766  Sterimol/B3: 4.23157
  Sterimol/B4: 8.61989  Sterimol/L: 15.1372 
 
 Surface and Volume Properties
  Accessible surface: 565.823  Positive charged surface: 330.801  Negative charged surface: 235.022  Volume: 306.5
  Hydrophobic surface: 505.562  Hydrophilic surface: 60.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.