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PUBCHEM-ZINC03671669

 MMsINC code: MMs03037600
Type: Ionized
Formula: C23H25N4+
SMILES:   [NH+]1(CCN(CC1)c1nc2c(cc1)cccc2)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H24N4/c1-3-7-21-18(5-1)9-10-23(25-21)27-15-13-26(14-16-27)12-11-19-17-24-22-8-4-2-6-20(19)22/h1-10,17,24H,11-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.481 g/mol  logS: -4.3537  SlogP: 2.66367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050856  Sterimol/B1: 2.98887  Sterimol/B2: 3.53418  Sterimol/B3: 4.82574
  Sterimol/B4: 5.17331  Sterimol/L: 20.5749 
 
 Surface and Volume Properties
  Accessible surface: 658.663  Positive charged surface: 442.46  Negative charged surface: 207.028  Volume: 370.875
  Hydrophobic surface: 561.469  Hydrophilic surface: 97.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03037599
PUBCHEM-ZINC03671669