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ASINEX-ZINC00714813

 MMsINC code: MMs00152416
Type: Neutral
Formula: C27H27N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C27H27N3O3/c1-18-9-8-10-19(2)25(18)30-26(31)24(15-21-16-28-23-14-7-6-13-22(21)23)29-27(32)33-17-20-11-4-3-5-12-20/h3-14,16,24,28H,15,17H2,1-2H3,(H,29,32)(H,30,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.531 g/mol  logS: -6.04447  SlogP: 5.52731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107946  Sterimol/B1: 2.38687  Sterimol/B2: 3.55001  Sterimol/B3: 6.58834
  Sterimol/B4: 10.2246  Sterimol/L: 18.3258 
 
 Surface and Volume Properties
  Accessible surface: 735.308  Positive charged surface: 435.196  Negative charged surface: 297.229  Volume: 433
  Hydrophobic surface: 638.334  Hydrophilic surface: 96.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.