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NCID-ZINC01706241

 MMsINC code: MMs02334602
Type: Neutral
Formula: C15H20ClN3
SMILES:   Clc1cc2nccc(NCCCNC(C)C)c2cc1
InChI:   InChI=1/C15H20ClN3/c1-11(2)17-7-3-8-18-14-6-9-19-15-10-12(16)4-5-13(14)15/h4-6,9-11,17H,3,7-8H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.799 g/mol  logS: -3.1273  SlogP: 3.6882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271105  Sterimol/B1: 2.12237  Sterimol/B2: 4.47486  Sterimol/B3: 4.74887
  Sterimol/B4: 5.10939  Sterimol/L: 18.1432 
 
 Surface and Volume Properties
  Accessible surface: 551.31  Positive charged surface: 348.007  Negative charged surface: 197.942  Volume: 278.75
  Hydrophobic surface: 460.243  Hydrophilic surface: 91.067
 
 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


MMs02334603
NCID-ZINC01706241