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NCID-ZINC01726645

 MMsINC code: MMs02350356
Type: Tautomer
Formula: C15H26N2
SMILES:   N(CCCCN(CC)CC)(C)c1ccccc1
InChI:   InChI=1/C15H26N2/c1-4-17(5-2)14-10-9-13-16(3)15-11-7-6-8-12-15/h6-8,11-12H,4-5,9-10,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.387 g/mol  logS: -2.26814  SlogP: 3.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614543  Sterimol/B1: 2.45791  Sterimol/B2: 3.62614  Sterimol/B3: 4.36281
  Sterimol/B4: 5.6746  Sterimol/L: 15.5498 
 
 Surface and Volume Properties
  Accessible surface: 536.393  Positive charged surface: 404.039  Negative charged surface: 132.354  Volume: 274.5
  Hydrophobic surface: 483.692  Hydrophilic surface: 52.701
 
 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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Parent related molecule:


MMs02350355
NCID-ZINC01726645