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PUBCHEM-ZINC05736084

 MMsINC code: MMs03365977
Type: Neutral
Formula: C22H27NO
SMILES:   Oc1cc(ccc1)C12CC(N(CCc3ccccc3)C1C)CCC2
InChI:   InChI=1/C22H27NO/c1-17-22(19-9-5-11-21(24)15-19)13-6-10-20(16-22)23(17)14-12-18-7-3-2-4-8-18/h2-5,7-9,11,15,17,20,24H,6,10,12-14,16H2,1H3/t17-,20+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.464 g/mol  logS: -3.96631  SlogP: 4.51937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10052  Sterimol/B1: 2.10118  Sterimol/B2: 4.06173  Sterimol/B3: 5.35908
  Sterimol/B4: 5.7815  Sterimol/L: 17.3918 
 
 Surface and Volume Properties
  Accessible surface: 572.521  Positive charged surface: 367.681  Negative charged surface: 204.84  Volume: 338.25
  Hydrophobic surface: 502.25  Hydrophilic surface: 70.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03365978
PUBCHEM-ZINC05736084