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KEYORGANICS-ZINC01398174

 MMsINC code: MMs02104669
Type: Tautomer
Formula: C21H23ClN4
SMILES:   Clc1n(nc(-c2ccccc2)c1CN1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C21H23ClN4/c1-24-21(22)19(20(23-24)17-8-4-2-5-9-17)16-25-12-14-26(15-13-25)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.896 g/mol  logS: -4.8977  SlogP: 4.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164385  Sterimol/B1: 2.48037  Sterimol/B2: 2.6533  Sterimol/B3: 5.93995
  Sterimol/B4: 9.86201  Sterimol/L: 15.565 
 
 Surface and Volume Properties
  Accessible surface: 626.968  Positive charged surface: 392.838  Negative charged surface: 234.13  Volume: 360.25
  Hydrophobic surface: 594.044  Hydrophilic surface: 32.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02104668
KEYORGANICS-ZINC01398174