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CHEMBLOCK-ZINC00109660

 MMsINC code: MMs00499153
Type: Neutral
Formula: C17H27NO
SMILES:   Oc1c(cc(cc1CN(C)C)C)C1(CCCCC1)C
InChI:   InChI=1/C17H27NO/c1-13-10-14(12-18(3)4)16(19)15(11-13)17(2)8-6-5-7-9-17/h10-11,19H,5-9,12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -4.51805  SlogP: 4.25042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105766  Sterimol/B1: 1.969  Sterimol/B2: 3.03444  Sterimol/B3: 4.10363
  Sterimol/B4: 8.39892  Sterimol/L: 14.0151 
 
 Surface and Volume Properties
  Accessible surface: 510.821  Positive charged surface: 412.277  Negative charged surface: 98.5447  Volume: 290.25
  Hydrophobic surface: 468.683  Hydrophilic surface: 42.138
 
 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


MMs00499154
CHEMBLOCK-ZINC00109660