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ENAMINE-ZINC06881674

 MMsINC code: MMs01710062
Type: Neutral
Formula: C20H27NO2
SMILES:   O(C)c1ccccc1C(NC(=O)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C20H27NO2/c1-13(17-5-3-4-6-18(17)23-2)21-19(22)20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,13-16H,7-12H2,1-2H3,(H,21,22)/t13-,14-,15+,16-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -5.30647  SlogP: 4.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104055  Sterimol/B1: 2.27459  Sterimol/B2: 2.54251  Sterimol/B3: 5.86348
  Sterimol/B4: 6.59594  Sterimol/L: 15.2218 
 
 Surface and Volume Properties
  Accessible surface: 554.485  Positive charged surface: 415.533  Negative charged surface: 138.951  Volume: 321.5
  Hydrophobic surface: 510.732  Hydrophilic surface: 43.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.