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ENAMINE-ZINC03434910

 MMsINC code: MMs01440039
Type: Neutral
Formula: C17H21ClN4O
SMILES:   Clc1ccccc1N1CCN(CC1)C(=O)CC(n1ccnc1)C
InChI:   InChI=1/C17H21ClN4O/c1-14(22-7-6-19-13-22)12-17(23)21-10-8-20(9-11-21)16-5-3-2-4-15(16)18/h2-7,13-14H,8-12H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=120.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.835 g/mol  logS: -2.7637  SlogP: 2.9319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745618  Sterimol/B1: 2.6139  Sterimol/B2: 2.94604  Sterimol/B3: 4.55009
  Sterimol/B4: 6.39213  Sterimol/L: 16.8819 
 
 Surface and Volume Properties
  Accessible surface: 583.272  Positive charged surface: 385.869  Negative charged surface: 197.403  Volume: 318
  Hydrophobic surface: 494.498  Hydrophilic surface: 88.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.