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ASINEX-ZINC04719419

 MMsINC code: MMs00365217
Type: Neutral
Formula: C28H25NO2
SMILES:   O=C1N(c2cccc(C)c2C)C(=O)C2C1C(C=CC2c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H25NO2/c1-18-10-9-15-24(19(18)2)29-27(30)25-22(20-11-5-3-6-12-20)16-17-23(26(25)28(29)31)21-13-7-4-8-14-21/h3-17,22-23,25-26H,1-2H3/t22-,23-,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.513 g/mol  logS: -6.227  SlogP: 5.54644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164772  Sterimol/B1: 3.34718  Sterimol/B2: 4.60064  Sterimol/B3: 4.71472
  Sterimol/B4: 8.1965  Sterimol/L: 14.0823 
 
 Surface and Volume Properties
  Accessible surface: 636.36  Positive charged surface: 376.553  Negative charged surface: 259.807  Volume: 407
  Hydrophobic surface: 584.846  Hydrophilic surface: 51.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.