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ENAMINE-ZINC05267237

 MMsINC code: MMs01605753
Type: Neutral
Formula: C16H20ClN3O
SMILES:   Clc1cc(ccc1)CNC(=O)CC(n1ccnc1)CCC
InChI:   InChI=1/C16H20ClN3O/c1-2-4-15(20-8-7-18-12-20)10-16(21)19-11-13-5-3-6-14(17)9-13/h3,5-9,12,15H,2,4,10-11H2,1H3,(H,19,21)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.809 g/mol  logS: -3.48399  SlogP: 3.9461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693144  Sterimol/B1: 2.54546  Sterimol/B2: 3.96732  Sterimol/B3: 4.02048
  Sterimol/B4: 7.34674  Sterimol/L: 17.0596 
 
 Surface and Volume Properties
  Accessible surface: 576.484  Positive charged surface: 367.625  Negative charged surface: 208.859  Volume: 300.875
  Hydrophobic surface: 488.714  Hydrophilic surface: 87.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.