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NCID-ZINC01718273

 MMsINC code: MMs02343656
Type: Neutral
Formula: C20H33NO
SMILES:   Oc1c(cc(cc1CN(C)C)C(CC(C)(C)C)(C)C)CC=C
InChI:   InChI=1/C20H33NO/c1-9-10-15-11-17(20(5,6)14-19(2,3)4)12-16(18(15)22)13-21(7)8/h9,11-12,22H,1,10,13-14H2,2-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.49 g/mol  logS: -6.133  SlogP: 5.16247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103608  Sterimol/B1: 1.97811  Sterimol/B2: 4.89683  Sterimol/B3: 5.09922
  Sterimol/B4: 6.79327  Sterimol/L: 14.9171 
 
 Surface and Volume Properties
  Accessible surface: 584.058  Positive charged surface: 441.691  Negative charged surface: 142.367  Volume: 343.5
  Hydrophobic surface: 437.452  Hydrophilic surface: 146.606
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02343657
NCID-ZINC01718273