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ASINEX-ZINC00799860

 MMsINC code: MMs00169572
Type: Neutral
Formula: C26H27NO3
SMILES:   O(C)c1cc2c(cc1OC)CCN(C(=O)C(c1ccccc1)c1ccccc1)C2C
InChI:   InChI=1/C26H27NO3/c1-18-22-17-24(30-3)23(29-2)16-21(22)14-15-27(18)26(28)25(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16-18,25H,14-15H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.506 g/mol  logS: -5.50869  SlogP: 5.07707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188468  Sterimol/B1: 2.68973  Sterimol/B2: 4.20422  Sterimol/B3: 6.54109
  Sterimol/B4: 7.65145  Sterimol/L: 16.4165 
 
 Surface and Volume Properties
  Accessible surface: 678.43  Positive charged surface: 461.758  Negative charged surface: 216.672  Volume: 402.75
  Hydrophobic surface: 622.893  Hydrophilic surface: 55.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.