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PUBCHEM-ZINC05382853

 MMsINC code: MMs03253251
Type: Ionized
Formula: C20H25N4+
SMILES:   [NH2+](Cc1ccccc1)CCCCC(n1nnc2c1cccc2)C=C
InChI:   InChI=1/C20H24N4/c1-2-18(24-20-14-7-6-13-19(20)22-23-24)12-8-9-15-21-16-17-10-4-3-5-11-17/h2-7,10-11,13-14,18,21H,1,8-9,12,15-16H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.448 g/mol  logS: -3.66266  SlogP: 3.4542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508532  Sterimol/B1: 2.48336  Sterimol/B2: 3.78091  Sterimol/B3: 4.18209
  Sterimol/B4: 7.30377  Sterimol/L: 20.4349 
 
 Surface and Volume Properties
  Accessible surface: 646.953  Positive charged surface: 405.617  Negative charged surface: 241.336  Volume: 346.875
  Hydrophobic surface: 529.512  Hydrophilic surface: 117.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03253250
PUBCHEM-ZINC05382853