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PUBCHEM-ZINC01995720

 MMsINC code: MMs02838901
Type: Ionized
Formula: C20H18N4O2+2
SMILES:   o1c2cc(ccc2cc1\C=C\c1oc2cc(ccc2c1)C(=[NH2+])N)C(=[NH2+])N
InChI:   InChI=1/C20H16N4O2/c21-19(22)13-3-1-11-7-15(25-17(11)9-13)5-6-16-8-12-2-4-14(20(23)24)10-18(12)26-16/h1-10H,(H3,21,22)(H3,23,24)/p+2/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -7.68564  SlogP: 0.2782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104627  Sterimol/B1: 2.54343  Sterimol/B2: 2.5636  Sterimol/B3: 3.09742
  Sterimol/B4: 6.96659  Sterimol/L: 21.2567 
 
 Surface and Volume Properties
  Accessible surface: 634.714  Positive charged surface: 419.142  Negative charged surface: 205.842  Volume: 331.875
  Hydrophobic surface: 378.385  Hydrophilic surface: 256.329
 
 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:


MMs02838900
PUBCHEM-ZINC01995720