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ENAMINE-ZINC06550701

 MMsINC code: MMs01671278
Type: Neutral
Formula: C21H26ClN4+
SMILES:   Clc1cc(ccc1)CC[NH+]1CN(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.89927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.92 g/mol  logS: -5.26894  SlogP: 3.61877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435477  Sterimol/B1: 2.10419  Sterimol/B2: 2.31119  Sterimol/B3: 4.15414
  Sterimol/B4: 11.8794  Sterimol/L: 16.5125 
 
 Surface and Volume Properties
  Accessible surface: 674.707  Positive charged surface: 419.044  Negative charged surface: 255.663  Volume: 372.5
  Hydrophobic surface: 603.237  Hydrophilic surface: 71.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01671279
ENAMINE-ZINC06550701