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PUBCHEM-ZINC06103633

 MMsINC code: MMs03543952
Type: Ionized
Formula: C23H24N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2c1[nH]c1c2cccc1)C\C=C/c1ccccc1
InChI:   InChI=1/C23H23N5/c1-2-7-18(8-3-1)9-6-12-27-13-15-28(16-14-27)23-22-21(24-17-25-23)19-10-4-5-11-20(19)26-22/h1-11,17,26H,12-16H2/p+1/b9-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.48 g/mol  logS: -4.92785  SlogP: 2.5294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992224  Sterimol/B1: 3.20676  Sterimol/B2: 3.66029  Sterimol/B3: 5.78234
  Sterimol/B4: 7.15449  Sterimol/L: 17.3065 
 
 Surface and Volume Properties
  Accessible surface: 629.194  Positive charged surface: 440.945  Negative charged surface: 182.984  Volume: 378.125
  Hydrophobic surface: 517.376  Hydrophilic surface: 111.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03543951
PUBCHEM-ZINC06103633