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PUBCHEM-ZINC05336883

 MMsINC code: MMs03243705
Type: Ionized
Formula: C25H25N4+
SMILES:   [NH+]1(CCN(CC1)Cn1c2c(nc1)cccc2)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C25H24N4/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)25(21)28-15-13-27(14-16-28)18-29-17-26-23-11-5-6-12-24(23)29/h1-12,17,25H,13-16,18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.503 g/mol  logS: -5.641  SlogP: 3.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781231  Sterimol/B1: 3.23113  Sterimol/B2: 3.4673  Sterimol/B3: 4.58215
  Sterimol/B4: 7.87154  Sterimol/L: 17.1977 
 
 Surface and Volume Properties
  Accessible surface: 651.118  Positive charged surface: 420.153  Negative charged surface: 224.44  Volume: 392.625
  Hydrophobic surface: 605.006  Hydrophilic surface: 46.112
 
 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:


MMs03243704
PUBCHEM-ZINC05336883