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NCID-ZINC01687515

 MMsINC code: MMs02320232
Type: Tautomer
Formula: C18H24ClN3
SMILES:   Clc1cc2nccc(NC3CCC(NC(C)C)CC3)c2cc1
InChI:   InChI=1/C18H24ClN3/c1-12(2)21-14-4-6-15(7-5-14)22-17-9-10-20-18-11-13(19)3-8-16(17)18/h3,8-12,14-15,21H,4-7H2,1-2H3,(H,20,22)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.864 g/mol  logS: -3.88145  SlogP: 4.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100347  Sterimol/B1: 2.13053  Sterimol/B2: 3.66131  Sterimol/B3: 5.30689
  Sterimol/B4: 6.46404  Sterimol/L: 16.0942 
 
 Surface and Volume Properties
  Accessible surface: 571.668  Positive charged surface: 357.337  Negative charged surface: 209.204  Volume: 317.625
  Hydrophobic surface: 497.278  Hydrophilic surface: 74.39
 
 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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Parent related molecule:


MMs02320231
NCID-ZINC01687515