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NCID-ZINC01716336

 MMsINC code: MMs02341962
Type: Neutral
Formula: C16H29N2+
SMILES:   [N+](C)(C)(C)c1nc(cc(c1)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C16H29N2/c1-15(2,3)12-10-13(16(4,5)6)17-14(11-12)18(7,8)9/h10-11H,1-9H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.422 g/mol  logS: -3.17331  SlogP: 3.8733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212098  Sterimol/B1: 2.37646  Sterimol/B2: 3.47373  Sterimol/B3: 4.87276
  Sterimol/B4: 7.63386  Sterimol/L: 11.9641 
 
 Surface and Volume Properties
  Accessible surface: 505.872  Positive charged surface: 399.433  Negative charged surface: 106.439  Volume: 292
  Hydrophobic surface: 354.903  Hydrophilic surface: 150.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs02341963
NCID-ZINC01716336