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PUBCHEM-ZINC00999877

 MMsINC code: MMs02753259
Type: Neutral
Formula: C20H21N3O2
SMILES:   O=C(N\N=C(/C)\c1ccc(NC(=O)C)cc1)C1CC1c1ccccc1
InChI:   InChI=1/C20H21N3O2/c1-13(15-8-10-17(11-9-15)21-14(2)24)22-23-20(25)19-12-18(19)16-6-4-3-5-7-16/h3-11,18-19H,12H2,1-2H3,(H,21,24)(H,23,25)/b22-13-/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -4.09688  SlogP: 3.2889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502259  Sterimol/B1: 2.21634  Sterimol/B2: 3.17072  Sterimol/B3: 4.4668
  Sterimol/B4: 9.90219  Sterimol/L: 17.236 
 
 Surface and Volume Properties
  Accessible surface: 637.787  Positive charged surface: 364.38  Negative charged surface: 273.407  Volume: 336.25
  Hydrophobic surface: 506.304  Hydrophilic surface: 131.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.