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PUBCHEM-ZINC00568783

 MMsINC code: MMs02705556
Type: Neutral
Formula: C22H31NO2
SMILES:   O(CC(=O)NC1C2CC3CC1CC(C2)C3)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H31NO2/c1-22(2,3)18-4-6-19(7-5-18)25-13-20(24)23-21-16-9-14-8-15(11-16)12-17(21)10-14/h4-7,14-17,21H,8-13H2,1-3H3,(H,23,24)/t14-,15+,16-,17+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -6.32845  SlogP: 4.3038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441629  Sterimol/B1: 2.76508  Sterimol/B2: 4.04736  Sterimol/B3: 4.21373
  Sterimol/B4: 5.13075  Sterimol/L: 18.8259 
 
 Surface and Volume Properties
  Accessible surface: 625.523  Positive charged surface: 448.063  Negative charged surface: 177.459  Volume: 354.25
  Hydrophobic surface: 529.651  Hydrophilic surface: 95.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.