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ENAMINE-ZINC06550701

 MMsINC code: MMs01671279
Type: Tautomer
Formula: C21H25ClN4
SMILES:   Clc1cc(ccc1)CCN1CN(c2n(c3c(n2)cccc3)C1)CCCC
InChI:   InChI=1/C21H25ClN4/c1-2-3-12-25-15-24(13-11-17-7-6-8-18(22)14-17)16-26-20-10-5-4-9-19(20)23-21(25)26/h4-10,14H,2-3,11-13,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.912 g/mol  logS: -5.29333  SlogP: 5.03587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379637  Sterimol/B1: 2.48481  Sterimol/B2: 3.33139  Sterimol/B3: 3.45625
  Sterimol/B4: 10.0588  Sterimol/L: 18.0177 
 
 Surface and Volume Properties
  Accessible surface: 665.266  Positive charged surface: 404.854  Negative charged surface: 260.412  Volume: 366.5
  Hydrophobic surface: 603.863  Hydrophilic surface: 61.403
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01671278
ENAMINE-ZINC06550701