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ASINEX-ZINC00842018

 MMsINC code: MMs00188285
Type: Neutral
Formula: C25H19NO2
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C)c1ccccc1
InChI:   InChI=1/C25H19NO2/c1-25-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)25)21-22(25)24(28)26(23(21)27)15-9-3-2-4-10-15/h2-14,20-22H,1H3/t20-,21-,22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.432 g/mol  logS: -5.69797  SlogP: 4.2573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250622  Sterimol/B1: 2.01149  Sterimol/B2: 5.46273  Sterimol/B3: 5.89252
  Sterimol/B4: 7.132  Sterimol/L: 14.6114 
 
 Surface and Volume Properties
  Accessible surface: 577.841  Positive charged surface: 310.375  Negative charged surface: 267.466  Volume: 349.25
  Hydrophobic surface: 509.876  Hydrophilic surface: 67.965
 
 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.