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PUBCHEM-ZINC04591804

 MMsINC code: MMs03138911
Type: Neutral
Formula: C14H21N
SMILES:   N(Cc1ccc(cc1)C)(CC(C)=C)CC
InChI:   InChI=1/C14H21N/c1-5-15(10-12(2)3)11-14-8-6-13(4)7-9-14/h6-9H,2,5,10-11H2,1,3-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -2.57064  SlogP: 3.65942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147159  Sterimol/B1: 2.36003  Sterimol/B2: 2.52785  Sterimol/B3: 4.73017
  Sterimol/B4: 6.94569  Sterimol/L: 12.9771 
 
 Surface and Volume Properties
  Accessible surface: 463.082  Positive charged surface: 307.314  Negative charged surface: 155.768  Volume: 240.875
  Hydrophobic surface: 402.409  Hydrophilic surface: 60.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03138912
PUBCHEM-ZINC04591804