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PUBCHEM-ZINC00876881

 MMsINC code: MMs02740829
Type: Neutral
Formula: C21H24N4O2
SMILES:   O=C(N)Cn1cc(c2c1cccc2)\C=C(/C(=O)NC1CCCCCC1)\C#N
InChI:   InChI=1/C21H24N4O2/c22-12-15(21(27)24-17-7-3-1-2-4-8-17)11-16-13-25(14-20(23)26)19-10-6-5-9-18(16)19/h5-6,9-11,13,17H,1-4,7-8,14H2,(H2,23,26)(H,24,27)/b15-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -4.87262  SlogP: 3.13898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133532  Sterimol/B1: 2.41039  Sterimol/B2: 4.35655  Sterimol/B3: 6.47267
  Sterimol/B4: 7.95867  Sterimol/L: 14.9983 
 
 Surface and Volume Properties
  Accessible surface: 627.459  Positive charged surface: 402.551  Negative charged surface: 220.838  Volume: 357.625
  Hydrophobic surface: 427.328  Hydrophilic surface: 200.131
 
 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.