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PUBCHEM-ZINC05380989

 MMsINC code: MMs03252724
Type: Neutral
Formula: C21H23N3O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N/NC(=O)CCc1ccccc1)/C)C1CC1
InChI:   InChI=1/C21H23N3O2/c1-15(23-24-20(25)14-7-16-5-3-2-4-6-16)17-10-12-19(13-11-17)22-21(26)18-8-9-18/h2-6,10-13,18H,7-9,14H2,1H3,(H,22,26)(H,24,25)/b23-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.29865  SlogP: 3.50807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409864  Sterimol/B1: 2.16279  Sterimol/B2: 3.36818  Sterimol/B3: 4.05147
  Sterimol/B4: 10.2514  Sterimol/L: 18.3471 
 
 Surface and Volume Properties
  Accessible surface: 676.267  Positive charged surface: 403.518  Negative charged surface: 272.749  Volume: 351.25
  Hydrophobic surface: 531.333  Hydrophilic surface: 144.934
 
 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.