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ASINEX-ZINC00801019

 MMsINC code: MMs00170180
Type: Neutral
Formula: C26H24N2O2
SMILES:   Oc1c2ncccc2ccc1C(NC(=O)CCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C26H24N2O2/c1-18-9-12-21(13-10-18)24(28-23(29)16-11-19-6-3-2-4-7-19)22-15-14-20-8-5-17-27-25(20)26(22)30/h2-10,12-15,17,24,30H,11,16H2,1H3,(H,28,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -5.71071  SlogP: 5.18269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908199  Sterimol/B1: 2.10811  Sterimol/B2: 3.36865  Sterimol/B3: 4.85853
  Sterimol/B4: 11.116  Sterimol/L: 18.7137 
 
 Surface and Volume Properties
  Accessible surface: 713.697  Positive charged surface: 432.807  Negative charged surface: 275.124  Volume: 397.375
  Hydrophobic surface: 631.461  Hydrophilic surface: 82.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.