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IFLAB-ZINC00982349

 MMsINC code: MMs01982803
Type: Neutral
Formula: C25H27N
SMILES:   [nH]1c2c(cc1C13CC4(CC(C1)CC(C4)C3)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C25H27N/c1-17-6-8-21(9-7-17)24-12-18-10-19(13-24)15-25(14-18,16-24)23-11-20-4-2-3-5-22(20)26-23/h2-9,11,18-19,26H,10,12-16H2,1H3/t18-,19+,24+,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.498 g/mol  logS: -7.35476  SlogP: 6.26592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660414  Sterimol/B1: 2.40362  Sterimol/B2: 3.62187  Sterimol/B3: 3.62721
  Sterimol/B4: 8.5824  Sterimol/L: 17.331 
 
 Surface and Volume Properties
  Accessible surface: 594.937  Positive charged surface: 382.853  Negative charged surface: 206.245  Volume: 357.75
  Hydrophobic surface: 585.07  Hydrophilic surface: 9.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.