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ASINEX-ZINC02073086

 MMsINC code: MMs00263308
Type: Neutral
Formula: C25H28N2O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(C(=O)NC2CCCCC2)c1C
InChI:   InChI=1/C25H28N2O2/c1-3-29-20-15-13-18(14-16-20)24-17(2)23(21-11-7-8-12-22(21)27-24)25(28)26-19-9-5-4-6-10-19/h7-8,11-16,19H,3-6,9-10H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -6.52393  SlogP: 5.67142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361576  Sterimol/B1: 3.06224  Sterimol/B2: 3.45093  Sterimol/B3: 3.68053
  Sterimol/B4: 10.0246  Sterimol/L: 19.4605 
 
 Surface and Volume Properties
  Accessible surface: 688.527  Positive charged surface: 448.713  Negative charged surface: 232.017  Volume: 397.625
  Hydrophobic surface: 604.729  Hydrophilic surface: 83.798
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.