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KEYORGANICS-ZINC01386784

MMsINC code: MMs02096777

Type: Neutral
Formula: C18H19N3O2
SMILES:   O(C)c1cc2c(ncnc2Nc2ccc(cc2C)C)cc1OC
InChI:   InChI=1/C18H19N3O2/c1-11-5-6-14(12(2)7-11)21-18-13-8-16(22-3)17(23-4)9-15(13)19-10-20-18/h5-10H,1-4H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -4.80115  SlogP: 4.00744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204258  Sterimol/B1: 2.55562  Sterimol/B2: 3.19016  Sterimol/B3: 4.68092
  Sterimol/B4: 6.48509  Sterimol/L: 17.3346 
 
 Surface and Volume Properties
  Accessible surface: 562.366  Positive charged surface: 408.812  Negative charged surface: 148.717  Volume: 302.5
  Hydrophobic surface: 481.46  Hydrophilic surface: 80.906
 
 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: no related molecules available.