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PUBCHEM-ZINC06525365

 MMsINC code: MMs03783324
Type: Ionized
Formula: C18H18N4O+2
SMILES:   o1c(ccc1-c1cc(ccc1)C(=[NH2+])N)-c1cc(ccc1)C(=[NH2+])N
InChI:   InChI=1/C18H16N4O/c19-17(20)13-5-1-3-11(9-13)15-7-8-16(23-15)12-4-2-6-14(10-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.369 g/mol  logS: -6.63087  SlogP: -0.4576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929649  Sterimol/B1: 2.76991  Sterimol/B2: 4.31771  Sterimol/B3: 5.01672
  Sterimol/B4: 6.40856  Sterimol/L: 14.7293 
 
 Surface and Volume Properties
  Accessible surface: 585.99  Positive charged surface: 397.163  Negative charged surface: 188.827  Volume: 306.125
  Hydrophobic surface: 337.615  Hydrophilic surface: 248.375
 
 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:


MMs03783323
PUBCHEM-ZINC06525365