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ENAMINE-ZINC06652180

 MMsINC code: MMs01692755
Type: Ionized
Formula: C18H22ClN6O+
SMILES:   Clc1cc2n(CCO)c(nc2cc1)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C18H21ClN6O/c19-14-2-3-15-16(12-14)25(10-11-26)17(22-15)13-23-6-8-24(9-7-23)18-20-4-1-5-21-18/h1-5,12,26H,6-11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.868 g/mol  logS: -3.28441  SlogP: 0.9099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833737  Sterimol/B1: 3.3274  Sterimol/B2: 3.61664  Sterimol/B3: 4.48852
  Sterimol/B4: 5.98608  Sterimol/L: 18.7021 
 
 Surface and Volume Properties
  Accessible surface: 602.342  Positive charged surface: 435.854  Negative charged surface: 166.488  Volume: 349.625
  Hydrophobic surface: 515.029  Hydrophilic surface: 87.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01692754
ENAMINE-ZINC06652180