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PUBCHEM-ZINC00367752

 MMsINC code: MMs02664833
Type: Neutral
Formula: C20H21N3O2
SMILES:   o1c(nnc1-c1ccc(cc1)C)-c1cc(NC(=O)CC(C)C)ccc1
InChI:   InChI=1/C20H21N3O2/c1-13(2)11-18(24)21-17-6-4-5-16(12-17)20-23-22-19(25-20)15-9-7-14(3)8-10-15/h4-10,12-13H,11H2,1-3H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -7.95315  SlogP: 4.69662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00964445  Sterimol/B1: 2.88933  Sterimol/B2: 2.89444  Sterimol/B3: 3.89287
  Sterimol/B4: 7.42699  Sterimol/L: 19.9369 
 
 Surface and Volume Properties
  Accessible surface: 635.222  Positive charged surface: 383.466  Negative charged surface: 251.756  Volume: 335.125
  Hydrophobic surface: 495.734  Hydrophilic surface: 139.488
 
 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.