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ASINEX-ZINC00675771

 MMsINC code: MMs00148042
Type: Neutral
Formula: C25H24N2O2
SMILES:   O=C(N\C(=C/c1c2c(ccc1)cccc2)\C(=O)N1CCCCC1)c1ccccc1
InChI:   InChI=1/C25H24N2O2/c28-24(20-11-3-1-4-12-20)26-23(25(29)27-16-7-2-8-17-27)18-21-14-9-13-19-10-5-6-15-22(19)21/h1,3-6,9-15,18H,2,7-8,16-17H2,(H,26,28)/b23-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.56889  SlogP: 4.6232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139537  Sterimol/B1: 3.41152  Sterimol/B2: 4.28859  Sterimol/B3: 4.87459
  Sterimol/B4: 8.05739  Sterimol/L: 17.1939 
 
 Surface and Volume Properties
  Accessible surface: 643.698  Positive charged surface: 386.605  Negative charged surface: 250.549  Volume: 382.625
  Hydrophobic surface: 604.69  Hydrophilic surface: 39.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.