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ASINEX-ZINC04866616

 MMsINC code: MMs00390041
Type: Neutral
Formula: C14H19ClN2O
SMILES:   Clc1cc(ccc1)C(=O)NCC1N(CCC1)CC
InChI:   InChI=1/C14H19ClN2O/c1-2-17-8-4-7-13(17)10-16-14(18)11-5-3-6-12(15)9-11/h3,5-6,9,13H,2,4,7-8,10H2,1H3,(H,16,18)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.772 g/mol  logS: -3.04278  SlogP: 2.5541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584142  Sterimol/B1: 2.17566  Sterimol/B2: 3.40547  Sterimol/B3: 3.805
  Sterimol/B4: 6.3296  Sterimol/L: 15.2623 
 
 Surface and Volume Properties
  Accessible surface: 517.089  Positive charged surface: 314.287  Negative charged surface: 202.802  Volume: 263.5
  Hydrophobic surface: 453.885  Hydrophilic surface: 63.204
 
 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


MMs00390042
ASINEX-ZINC04866616