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PUBCHEM-ZINC06044667

 MMsINC code: MMs03511103
Type: Ionized
Formula: C23H23N4+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1c2c(nc(cc2)C)ccc1)C#N
InChI:   InChI=1/C23H22N4/c1-15-8-10-17-18(6-4-7-21(17)26-15)23-19(5-2-3-12-24)20-13-16(14-25)9-11-22(20)27-23/h4,6-11,13,27H,2-3,5,12,24H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.465 g/mol  logS: -5.42836  SlogP: 4.12777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234488  Sterimol/B1: 2.40039  Sterimol/B2: 4.25443  Sterimol/B3: 7.56377
  Sterimol/B4: 9.07197  Sterimol/L: 16.9861 
 
 Surface and Volume Properties
  Accessible surface: 670.412  Positive charged surface: 446.236  Negative charged surface: 216.471  Volume: 370.125
  Hydrophobic surface: 473.884  Hydrophilic surface: 196.528
 
 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:


MMs03511102
PUBCHEM-ZINC06044667