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ASINEX-ZINC00885791

 MMsINC code: MMs00207899
Type: Neutral
Formula: C29H27N3O3
SMILES:   O(C)c1cc(ccc1OC)\C=C\C(=O)Nc1c2CCN(c2nc2c1cccc2)Cc1ccccc1
InChI:   InChI=1/C29H27N3O3/c1-34-25-14-12-20(18-26(25)35-2)13-15-27(33)31-28-22-10-6-7-11-24(22)30-29-23(28)16-17-32(29)19-21-8-4-3-5-9-21/h3-15,18H,16-17,19H2,1-2H3,(H,30,31,33)/b15-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.553 g/mol  logS: -6.74043  SlogP: 5.73297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781002  Sterimol/B1: 2.0387  Sterimol/B2: 5.07597  Sterimol/B3: 6.77105
  Sterimol/B4: 7.5074  Sterimol/L: 21.8989 
 
 Surface and Volume Properties
  Accessible surface: 774.079  Positive charged surface: 515.59  Negative charged surface: 254.427  Volume: 454.5
  Hydrophobic surface: 690.162  Hydrophilic surface: 83.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.