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ASINEX-ZINC00658070

 MMsINC code: MMs00146271
Type: Neutral
Formula: C26H22N2O2
SMILES:   O=C1N(C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3)c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H22N2O2/c1-27(2)15-11-13-16(14-12-15)28-25(29)23-21-17-7-3-4-8-18(17)22(24(23)26(28)30)20-10-6-5-9-19(20)21/h3-14,21-24H,1-2H3/t21-,22+,23-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -5.11016  SlogP: 4.1492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880444  Sterimol/B1: 3.09201  Sterimol/B2: 4.20459  Sterimol/B3: 4.359
  Sterimol/B4: 6.93981  Sterimol/L: 17.9504 
 
 Surface and Volume Properties
  Accessible surface: 619.171  Positive charged surface: 407.799  Negative charged surface: 211.372  Volume: 384
  Hydrophobic surface: 561.216  Hydrophilic surface: 57.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.