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PUBCHEM-ZINC00498429

 MMsINC code: MMs02693498
Type: Neutral
Formula: C21H23N3O2
SMILES:   O=C(N\N=C\1/CCCc2c/1cccc2)c1ccc(NC(=O)CCC)cc1
InChI:   InChI=1/C21H23N3O2/c1-2-6-20(25)22-17-13-11-16(12-14-17)21(26)24-23-19-10-5-8-15-7-3-4-9-18(15)19/h3-4,7,9,11-14H,2,5-6,8,10H2,1H3,(H,22,25)(H,24,26)/b23-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -5.3444  SlogP: 3.89557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013635  Sterimol/B1: 2.76188  Sterimol/B2: 3.09366  Sterimol/B3: 3.74194
  Sterimol/B4: 6.94988  Sterimol/L: 21.3501 
 
 Surface and Volume Properties
  Accessible surface: 655.808  Positive charged surface: 415.292  Negative charged surface: 240.515  Volume: 348.75
  Hydrophobic surface: 531.447  Hydrophilic surface: 124.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.