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VITASM-ZINC04679430

 MMsINC code: MMs03955776
Type: Neutral
Formula: C16H22ClN3O
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C16H22ClN3O/c1-3-20(4-2)9-5-8-18-16(21)15-11-12-10-13(17)6-7-14(12)19-15/h6-7,10-11,19H,3-5,8-9H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.825 g/mol  logS: -3.4622  SlogP: 3.283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312953  Sterimol/B1: 2.34807  Sterimol/B2: 3.02003  Sterimol/B3: 4.82374
  Sterimol/B4: 6.02006  Sterimol/L: 19.1523 
 
 Surface and Volume Properties
  Accessible surface: 590.415  Positive charged surface: 357.399  Negative charged surface: 227.391  Volume: 303.75
  Hydrophobic surface: 472.795  Hydrophilic surface: 117.62
 
 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


MMs03955777
VITASM-ZINC04679430