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NCID-ZINC01631727

 MMsINC code: MMs02276571
Type: Neutral
Formula: C18H20N4O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CNc1nc2cc(N)ccc2nc1
InChI:   InChI=1/C18H20N4O3/c1-23-15-6-11(7-16(24-2)18(15)25-3)9-21-17-10-20-13-5-4-12(19)8-14(13)22-17/h4-8,10H,9,19H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -2.43172  SlogP: 3.1163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657586  Sterimol/B1: 2.35132  Sterimol/B2: 3.85674  Sterimol/B3: 4.28318
  Sterimol/B4: 9.50768  Sterimol/L: 18.7783 
 
 Surface and Volume Properties
  Accessible surface: 627.765  Positive charged surface: 497.568  Negative charged surface: 130.197  Volume: 323.125
  Hydrophobic surface: 470.062  Hydrophilic surface: 157.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.