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PUBCHEM-ZINC05081397

 MMsINC code: MMs03198017
Type: Neutral
Formula: C18H28N2
SMILES:   N(C)(C)c1ccc(cc1)\C=C/CN1CC(CC(C1)C)C
InChI:   InChI=1/C18H28N2/c1-15-12-16(2)14-20(13-15)11-5-6-17-7-9-18(10-8-17)19(3)4/h5-10,15-16H,11-14H2,1-4H3/b6-5-/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.436 g/mol  logS: -2.84725  SlogP: 3.7437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162889  Sterimol/B1: 2.19967  Sterimol/B2: 2.76467  Sterimol/B3: 6.40233
  Sterimol/B4: 6.6351  Sterimol/L: 14.8681 
 
 Surface and Volume Properties
  Accessible surface: 568.037  Positive charged surface: 453.015  Negative charged surface: 115.021  Volume: 310.875
  Hydrophobic surface: 513.616  Hydrophilic surface: 54.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03198018
PUBCHEM-ZINC05081397