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PUBCHEM-ZINC05407990

 MMsINC code: MMs03258441
Type: Ionized
Formula: C24H25N4+
SMILES:   [NH+]1(CCN(\N=C(/C)\c2ccncc2)CC1)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C24H24N4/c1-18(19-10-12-25-13-11-19)26-28-16-14-27(15-17-28)24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,24H,14-17H2,1H3/p+1/b26-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.492 g/mol  logS: -4.64567  SlogP: 2.8716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153737  Sterimol/B1: 3.43033  Sterimol/B2: 4.44937  Sterimol/B3: 4.88549
  Sterimol/B4: 8.32772  Sterimol/L: 15.2337 
 
 Surface and Volume Properties
  Accessible surface: 644.742  Positive charged surface: 449.981  Negative charged surface: 189.083  Volume: 385.25
  Hydrophobic surface: 612.103  Hydrophilic surface: 32.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03258440
PUBCHEM-ZINC05407990