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NCID-ZINC05808854

 MMsINC code: MMs02498846
Type: Neutral
Formula: C20H19N3O2
SMILES:   O1c2c(CC1C)cc(cc2)-c1nc(nc(c1)-c1ccc(OC)cc1)N
InChI:   InChI=1/C20H19N3O2/c1-12-9-15-10-14(5-8-19(15)25-12)18-11-17(22-20(21)23-18)13-3-6-16(24-2)7-4-13/h3-8,10-12H,9H2,1-2H3,(H2,21,22,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -6.01256  SlogP: 3.72477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00749836  Sterimol/B1: 2.56112  Sterimol/B2: 3.29492  Sterimol/B3: 3.3519
  Sterimol/B4: 7.60814  Sterimol/L: 19.4185 
 
 Surface and Volume Properties
  Accessible surface: 600.022  Positive charged surface: 398.243  Negative charged surface: 192.039  Volume: 323.375
  Hydrophobic surface: 447.272  Hydrophilic surface: 152.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.