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PUBCHEM-ZINC06373342

 MMsINC code: MMs03690892
Type: Neutral
Formula: C14H19Cl2N3O
SMILES:   ClC(Cl)=CC1C(C)(C)C1C(=O)NCCCn1ccnc1
InChI:   InChI=1/C14H19Cl2N3O/c1-14(2)10(8-11(15)16)12(14)13(20)18-4-3-6-19-7-5-17-9-19/h5,7-10,12H,3-4,6H2,1-2H3,(H,18,20)/t10-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=38.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.232 g/mol  logS: -3.30935  SlogP: 3.3559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637614  Sterimol/B1: 2.32894  Sterimol/B2: 3.39552  Sterimol/B3: 4.40533
  Sterimol/B4: 7.97729  Sterimol/L: 16.2988 
 
 Surface and Volume Properties
  Accessible surface: 581.7  Positive charged surface: 351.203  Negative charged surface: 230.497  Volume: 294
  Hydrophobic surface: 502.689  Hydrophilic surface: 79.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.