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NCID-ZINC01703016

 MMsINC code: MMs02332176
Type: Neutral
Formula: C20H28ClN6+
SMILES:   Clc1ccc(Nc2ncnc3n(cnc23)C(CCC[NH+](CC)CC)C)cc1
InChI:   InChI=1/C20H27ClN6/c1-4-26(5-2)12-6-7-15(3)27-14-24-18-19(22-13-23-20(18)27)25-17-10-8-16(21)9-11-17/h8-11,13-15H,4-7,12H2,1-3H3,(H,22,23,25)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.939 g/mol  logS: -5.29049  SlogP: 3.5847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471561  Sterimol/B1: 2.92112  Sterimol/B2: 3.57759  Sterimol/B3: 5.15063
  Sterimol/B4: 6.04625  Sterimol/L: 22.1912 
 
 Surface and Volume Properties
  Accessible surface: 709.084  Positive charged surface: 479.944  Negative charged surface: 229.14  Volume: 390.125
  Hydrophobic surface: 535.276  Hydrophilic surface: 173.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02332177
NCID-ZINC01703016