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IFLAB-ZINC05259670

MMsINC code: MMs02088480

Type: Neutral
Formula: C20H19N3O2
SMILES:   O(CC)c1nnc(cc1)-c1ccc(NC(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C20H19N3O2/c1-3-25-19-13-12-18(22-23-19)15-8-10-17(11-9-15)21-20(24)16-6-4-14(2)5-7-16/h4-13H,3H2,1-2H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -5.6475  SlogP: 4.10302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00795728  Sterimol/B1: 2.52637  Sterimol/B2: 2.73617  Sterimol/B3: 2.84861
  Sterimol/B4: 5.29808  Sterimol/L: 22.1143 
 
 Surface and Volume Properties
  Accessible surface: 624.565  Positive charged surface: 360.973  Negative charged surface: 258.179  Volume: 328.25
  Hydrophobic surface: 513.542  Hydrophilic surface: 111.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.