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CHEMBRIDGE-ZINC04986218

 MMsINC code: MMs00819915
Type: Neutral
Formula: C17H27NO
SMILES:   O(C)c1ccc(cc1)CCNC1CCC(CC1)CC
InChI:   InChI=1/C17H27NO/c1-3-14-4-8-16(9-5-14)18-13-12-15-6-10-17(19-2)11-7-15/h6-7,10-11,14,16,18H,3-5,8-9,12-13H2,1-2H3/t14-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.73881  SlogP: 3.79607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506523  Sterimol/B1: 2.48318  Sterimol/B2: 3.28506  Sterimol/B3: 3.97043
  Sterimol/B4: 6.33628  Sterimol/L: 17.9158 
 
 Surface and Volume Properties
  Accessible surface: 552.152  Positive charged surface: 417.351  Negative charged surface: 134.801  Volume: 293.25
  Hydrophobic surface: 514.604  Hydrophilic surface: 37.548
 
 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


MMs00819916
CHEMBRIDGE-ZINC04986218