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AURORAFEINCHEMIE-ZINC01250500

 MMsINC code: MMs00448158
Type: Tautomer
Formula: C21H23N
SMILES:   N12CC(C(CC1)CC2)C=C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H23N/c1-3-7-18(8-4-1)21(19-9-5-2-6-10-19)15-20-16-22-13-11-17(20)12-14-22/h1-10,15,17,20H,11-14,16H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.422 g/mol  logS: -4.38712  SlogP: 4.27739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176759  Sterimol/B1: 2.36894  Sterimol/B2: 3.46779  Sterimol/B3: 3.89062
  Sterimol/B4: 8.93543  Sterimol/L: 13.8903 
 
 Surface and Volume Properties
  Accessible surface: 547.302  Positive charged surface: 371.508  Negative charged surface: 175.794  Volume: 314
  Hydrophobic surface: 541.092  Hydrophilic surface: 6.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00448157
AURORAFEINCHEMIE-ZINC01250500