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PUBCHEM-ZINC00543814

 MMsINC code: MMs02701328
Type: Neutral
Formula: C20H18N4
SMILES:   [nH]1c2c(ncnc2NC2CC2c2ccccc2)c2cc(ccc12)C
InChI:   InChI=1/C20H18N4/c1-12-7-8-16-15(9-12)18-19(23-16)20(22-11-21-18)24-17-10-14(17)13-5-3-2-4-6-13/h2-9,11,14,17,23H,10H2,1H3,(H,21,22,24)/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -5.0293  SlogP: 4.38752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504388  Sterimol/B1: 3.78197  Sterimol/B2: 4.6721  Sterimol/B3: 4.755
  Sterimol/B4: 4.84252  Sterimol/L: 18.8589 
 
 Surface and Volume Properties
  Accessible surface: 595.622  Positive charged surface: 360.568  Negative charged surface: 229.426  Volume: 316.375
  Hydrophobic surface: 476.844  Hydrophilic surface: 118.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.