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ENAMINE-ZINC07003617

 MMsINC code: MMs01718675
Type: Ionized
Formula: C21H24ClN4+
SMILES:   Clc1ccc(cc1)-c1nn(cc1C[NH+]1CCN(CC1)C)-c1ccccc1
InChI:   InChI=1/C21H23ClN4/c1-24-11-13-25(14-12-24)15-18-16-26(20-5-3-2-4-6-20)23-21(18)17-7-9-19(22)10-8-17/h2-10,16H,11-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.904 g/mol  logS: -4.56205  SlogP: 2.7894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126476  Sterimol/B1: 2.27935  Sterimol/B2: 2.30603  Sterimol/B3: 5.50221
  Sterimol/B4: 9.56388  Sterimol/L: 16.9324 
 
 Surface and Volume Properties
  Accessible surface: 640.699  Positive charged surface: 409.728  Negative charged surface: 230.971  Volume: 370
  Hydrophobic surface: 600.967  Hydrophilic surface: 39.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01718673
ENAMINE-ZINC07003617