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ASINEX-ZINC00839402

 MMsINC code: MMs00187476
Type: Neutral
Formula: C29H23N3O3
SMILES:   O(C(C(=O)Nc1cc(ccc1)-c1[nH]c2cc(ccc2n1)C(=O)c1ccccc1)C)c1ccc
cc1
InChI:   InChI=1/C29H23N3O3/c1-19(35-24-13-6-3-7-14-24)29(34)30-23-12-8-11-22(17-23)28-31-25-16-15-21(18-26(25)32-28)27(33)20-9-4-2-5-10-20/h2-19H,1H3,(H,30,34)(H,31,32)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.521 g/mol  logS: -8.93707  SlogP: 5.8669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191068  Sterimol/B1: 2.52247  Sterimol/B2: 3.93398  Sterimol/B3: 5.0595
  Sterimol/B4: 7.62908  Sterimol/L: 23.269 
 
 Surface and Volume Properties
  Accessible surface: 781.859  Positive charged surface: 426.352  Negative charged surface: 355.507  Volume: 442.125
  Hydrophobic surface: 649.804  Hydrophilic surface: 132.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.