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PUBCHEM-ZINC05680168

 MMsINC code: MMs03345589
Type: Neutral
Formula: C19H22N4O
SMILES:   O(C)c1cc(Nc2nc(nc3c2cccc3)CCN(C)C)ccc1
InChI:   InChI=1/C19H22N4O/c1-23(2)12-11-18-21-17-10-5-4-9-16(17)19(22-18)20-14-7-6-8-15(13-14)24-3/h4-10,13H,11-12H2,1-3H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.88112  SlogP: 3.48607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117896  Sterimol/B1: 2.86931  Sterimol/B2: 3.07707  Sterimol/B3: 4.21467
  Sterimol/B4: 11.3318  Sterimol/L: 13.5489 
 
 Surface and Volume Properties
  Accessible surface: 607.342  Positive charged surface: 448.453  Negative charged surface: 153.757  Volume: 328
  Hydrophobic surface: 557.688  Hydrophilic surface: 49.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03345590
PUBCHEM-ZINC05680168