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PUBCHEM-ZINC06520437

 MMsINC code: MMs03778893
Type: Ionized
Formula: C20H22N4O+2
SMILES:   o1c(-c2ccc(cc2)C(=[NH2+])N)c(C)c(-c2ccc(cc2)C(=[NH2+])N)c1C
InChI:   InChI=1/C20H20N4O/c1-11-17(13-3-7-15(8-4-13)19(21)22)12(2)25-18(11)14-5-9-16(10-6-14)20(23)24/h3-10H,1-2H3,(H3,21,22)(H3,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.423 g/mol  logS: -7.13593  SlogP: 0.15924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357865  Sterimol/B1: 2.04164  Sterimol/B2: 3.00436  Sterimol/B3: 3.57818
  Sterimol/B4: 7.11189  Sterimol/L: 19.7127 
 
 Surface and Volume Properties
  Accessible surface: 633.358  Positive charged surface: 438.502  Negative charged surface: 194.856  Volume: 340.75
  Hydrophobic surface: 380.457  Hydrophilic surface: 252.901
 
 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:


MMs03778892
PUBCHEM-ZINC06520437