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PUBCHEM-ZINC06393417

 MMsINC code: MMs03704310
Type: Ionized
Formula: C23H23N4+
SMILES:   [NH+]1(CCNCC1)C(c1cc2c(cc1)cncc2)c1cc2c(nc1)cccc2
InChI:   InChI=1/C23H22N4/c1-2-4-22-18(3-1)14-21(16-26-22)23(27-11-9-24-10-12-27)19-5-6-20-15-25-8-7-17(20)13-19/h1-8,13-16,23-24H,9-12H2/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.465 g/mol  logS: -4.1239  SlogP: 2.456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176783  Sterimol/B1: 3.01701  Sterimol/B2: 3.41639  Sterimol/B3: 5.27078
  Sterimol/B4: 9.26105  Sterimol/L: 15.2193 
 
 Surface and Volume Properties
  Accessible surface: 619.853  Positive charged surface: 435.956  Negative charged surface: 170.074  Volume: 364.125
  Hydrophobic surface: 538.721  Hydrophilic surface: 81.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03704309
PUBCHEM-ZINC06393417