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CHEMBRIDGE-ZINC01787444

 MMsINC code: MMs00697600
Type: Neutral
Formula: C17H27NO2
SMILES:   O1CCC(CC1(C)C)CCNCc1ccc(OC)cc1
InChI:   InChI=1/C17H27NO2/c1-17(2)12-14(9-11-20-17)8-10-18-13-15-4-6-16(19-3)7-5-15/h4-7,14,18H,8-13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.8033  SlogP: 3.6465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468113  Sterimol/B1: 2.15016  Sterimol/B2: 3.1695  Sterimol/B3: 4.83908
  Sterimol/B4: 5.03136  Sterimol/L: 19.0152 
 
 Surface and Volume Properties
  Accessible surface: 567.164  Positive charged surface: 437.213  Negative charged surface: 129.951  Volume: 303.75
  Hydrophobic surface: 490.77  Hydrophilic surface: 76.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00697601
CHEMBRIDGE-ZINC01787444