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PUBCHEM-ZINC01995706

 MMsINC code: MMs02838892
Type: Ionized
Formula: C24H22N4O2+2
SMILES:   o1c2c(cc(cc2)C(=[NH2+])N)cc1\C=C\c1ccc(Oc2ccc(cc2)C(=[NH2+])
N)cc1
InChI:   InChI=1/C24H20N4O2/c25-23(26)16-4-10-20(11-5-16)29-19-7-1-15(2-8-19)3-9-21-14-18-13-17(24(27)28)6-12-22(18)30-21/h1-14H,(H3,25,26)(H3,27,28)/p+2/b9-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -7.8701  SlogP: 1.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175714  Sterimol/B1: 2.47968  Sterimol/B2: 2.71434  Sterimol/B3: 3.81166
  Sterimol/B4: 7.95843  Sterimol/L: 23.4355 
 
 Surface and Volume Properties
  Accessible surface: 729.442  Positive charged surface: 476.069  Negative charged surface: 247.84  Volume: 390.25
  Hydrophobic surface: 477.954  Hydrophilic surface: 251.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs02838891
PUBCHEM-ZINC01995706