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PUBCHEM-ZINC00505821

 MMsINC code: MMs02695079
Type: Neutral
Formula: C22H31NO2
SMILES:   O(CC(=O)NC1C2CC3CC1CC(C2)C3)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C22H31NO2/c1-3-14(2)17-4-6-20(7-5-17)25-13-21(24)23-22-18-9-15-8-16(11-18)12-19(22)10-15/h4-7,14-16,18-19,22H,3,8-13H2,1-2H3,(H,23,24)/t14-,15-,16+,18-,19+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -6.32845  SlogP: 4.5198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453322  Sterimol/B1: 2.97646  Sterimol/B2: 3.02287  Sterimol/B3: 4.83916
  Sterimol/B4: 5.83434  Sterimol/L: 19.3409 
 
 Surface and Volume Properties
  Accessible surface: 632.316  Positive charged surface: 459.006  Negative charged surface: 173.31  Volume: 356.75
  Hydrophobic surface: 546.472  Hydrophilic surface: 85.844
 
 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.