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NCID-ZINC01687513

 MMsINC code: MMs02320227
Type: Neutral
Formula: C17H22ClN3
SMILES:   Clc1cc2nccc(NC3CCC(NCC)CC3)c2cc1
InChI:   InChI=1/C17H22ClN3/c1-2-19-13-4-6-14(7-5-13)21-16-9-10-20-17-11-12(18)3-8-15(16)17/h3,8-11,13-14,19H,2,4-7H2,1H3,(H,20,21)/t13-,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.837 g/mol  logS: -3.55424  SlogP: 4.2208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501496  Sterimol/B1: 2.58665  Sterimol/B2: 4.09907  Sterimol/B3: 4.5752
  Sterimol/B4: 4.7346  Sterimol/L: 18.6736 
 
 Surface and Volume Properties
  Accessible surface: 561.769  Positive charged surface: 363.629  Negative charged surface: 192.67  Volume: 302.875
  Hydrophobic surface: 494.53  Hydrophilic surface: 67.239
 
 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


MMs02320228
NCID-ZINC01687513