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AURORAFEINCHEMIE-ZINC02279311

 MMsINC code: MMs00452320
Type: Neutral
Formula: C23H27N3O
SMILES:   O1Cc2c(CC1(C)C)c(C#N)c(nc2-c1ccccc1)NC1CCCCC1
InChI:   InChI=1/C23H27N3O/c1-23(2)13-18-19(14-24)22(25-17-11-7-4-8-12-17)26-21(20(18)15-27-23)16-9-5-3-6-10-16/h3,5-6,9-10,17H,4,7-8,11-13,15H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -5.4062  SlogP: 5.48255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813764  Sterimol/B1: 2.96693  Sterimol/B2: 4.17771  Sterimol/B3: 4.36774
  Sterimol/B4: 9.67715  Sterimol/L: 16.0824 
 
 Surface and Volume Properties
  Accessible surface: 635.694  Positive charged surface: 425.636  Negative charged surface: 208.86  Volume: 372
  Hydrophobic surface: 500.913  Hydrophilic surface: 134.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.