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ASINEX-ZINC01060762

 MMsINC code: MMs00228315
Type: Neutral
Formula: C26H21NO4
SMILES:   O(C)c1ccc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)CO)C2=O)cc1
InChI:   InChI=1/C26H21NO4/c1-31-16-12-10-15(11-13-16)27-24(29)22-21-17-6-2-4-8-19(17)26(14-28,23(22)25(27)30)20-9-5-3-7-18(20)21/h2-13,21-23,28H,14H2,1H3/t21-,22-,23+,26+/m0/s1

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Potential Energy
Epot(MMFF94)=139.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.457 g/mol  logS: -4.90515  SlogP: 3.2383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1629  Sterimol/B1: 3.55859  Sterimol/B2: 4.18485  Sterimol/B3: 4.95762
  Sterimol/B4: 6.31924  Sterimol/L: 17.9636 
 
 Surface and Volume Properties
  Accessible surface: 611.602  Positive charged surface: 390.049  Negative charged surface: 221.553  Volume: 384.125
  Hydrophobic surface: 513.266  Hydrophilic surface: 98.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.