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PUBCHEM-ZINC04698811

 MMsINC code: MMs03158998
Type: Neutral
Formula: C15H20ClN3O
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C15H20ClN3O/c1-3-19(4-2)8-7-17-15(20)14-10-11-9-12(16)5-6-13(11)18-14/h5-6,9-10,18H,3-4,7-8H2,1-2H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.798 g/mol  logS: -3.26043  SlogP: 2.8929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324259  Sterimol/B1: 2.35926  Sterimol/B2: 2.40222  Sterimol/B3: 4.51505
  Sterimol/B4: 6.09815  Sterimol/L: 18.3928 
 
 Surface and Volume Properties
  Accessible surface: 564.361  Positive charged surface: 329.809  Negative charged surface: 229.343  Volume: 288
  Hydrophobic surface: 447.087  Hydrophilic surface: 117.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03158999
PUBCHEM-ZINC04698811