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PUBCHEM-ZINC06199683

 MMsINC code: MMs03607162
Type: Ionized
Formula: C24H26N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2c1[nH]c1c2cc(cc1)C)C\C=C/c1ccccc1
InChI:   InChI=1/C24H25N5/c1-18-9-10-21-20(16-18)22-23(27-21)24(26-17-25-22)29-14-12-28(13-15-29)11-5-8-19-6-3-2-4-7-19/h2-10,16-17,27H,11-15H2,1H3/p+1/b8-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.507 g/mol  logS: -5.40177  SlogP: 2.83782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056772  Sterimol/B1: 3.71701  Sterimol/B2: 3.8209  Sterimol/B3: 4.04897
  Sterimol/B4: 8.18202  Sterimol/L: 17.321 
 
 Surface and Volume Properties
  Accessible surface: 680.622  Positive charged surface: 474.383  Negative charged surface: 200.565  Volume: 394.5
  Hydrophobic surface: 567.196  Hydrophilic surface: 113.426
 
 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:


MMs03607161
PUBCHEM-ZINC06199683