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ASINEX-ZINC00866621

 MMsINC code: MMs00199869
Type: Neutral
Formula: C27H23NO2
SMILES:   O=C1N(CCc2ccccc2)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C
InChI:   InChI=1/C27H23NO2/c1-27-20-13-7-5-11-18(20)22(19-12-6-8-14-21(19)27)23-24(27)26(30)28(25(23)29)16-15-17-9-3-2-4-10-17/h2-14,22-24H,15-16H2,1H3/t22-,23-,24-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -5.70348  SlogP: 4.29537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151732  Sterimol/B1: 2.00948  Sterimol/B2: 4.97154  Sterimol/B3: 5.78534
  Sterimol/B4: 7.15454  Sterimol/L: 17.6282 
 
 Surface and Volume Properties
  Accessible surface: 646.666  Positive charged surface: 362.862  Negative charged surface: 283.803  Volume: 386.625
  Hydrophobic surface: 572.412  Hydrophilic surface: 74.254
 
 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.