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OAKWOOD-ZINC02565330

 MMsINC code: MMs02546263
Type: Neutral
Formula: C22H31NO
SMILES:   Oc1c(cc(cc1C(C)(C)C)CNCc1ccccc1)C(C)(C)C
InChI:   InChI=1/C22H31NO/c1-21(2,3)18-12-17(13-19(20(18)24)22(4,5)6)15-23-14-16-10-8-7-9-11-16/h7-13,23-24H,14-15H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.496 g/mol  logS: -5.94359  SlogP: 5.8098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118963  Sterimol/B1: 2.4314  Sterimol/B2: 3.65828  Sterimol/B3: 4.03404
  Sterimol/B4: 9.76445  Sterimol/L: 15.019 
 
 Surface and Volume Properties
  Accessible surface: 642.901  Positive charged surface: 427.605  Negative charged surface: 215.297  Volume: 360.75
  Hydrophobic surface: 504.492  Hydrophilic surface: 138.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02546264
OAKWOOD-ZINC02565330