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ASINEX-ZINC00872834

 MMsINC code: MMs00202545
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(CCn1cc(c2c1cccc2)\C=C(\C(=O)NC1CC1)/C#N)c1ccccc1C
InChI:   InChI=1/C24H23N3O2/c1-17-6-2-5-9-23(17)29-13-12-27-16-19(21-7-3-4-8-22(21)27)14-18(15-25)24(28)26-20-10-11-20/h2-9,14,16,20H,10-13H2,1H3,(H,26,28)/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.16527  SlogP: 4.4807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690663  Sterimol/B1: 2.03142  Sterimol/B2: 3.17787  Sterimol/B3: 6.74098
  Sterimol/B4: 9.56808  Sterimol/L: 19.5373 
 
 Surface and Volume Properties
  Accessible surface: 714.608  Positive charged surface: 409.555  Negative charged surface: 298.914  Volume: 390.875
  Hydrophobic surface: 565.017  Hydrophilic surface: 149.591
 
 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.