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CHEMBRIDGE-ZINC03957225

 MMsINC code: MMs00757829
Type: Neutral
Formula: C15H30N2O
SMILES:   O=C(NC1CCCCCCCCCCC1)N(C)C
InChI:   InChI=1/C15H30N2O/c1-17(2)15(18)16-14-12-10-8-6-4-3-5-7-9-11-13-14/h14H,3-13H2,1-2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.418 g/mol  logS: -4.0608  SlogP: 3.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107263  Sterimol/B1: 2.51556  Sterimol/B2: 4.03994  Sterimol/B3: 4.73209
  Sterimol/B4: 5.94996  Sterimol/L: 14.2549 
 
 Surface and Volume Properties
  Accessible surface: 505.814  Positive charged surface: 418.164  Negative charged surface: 87.6496  Volume: 288
  Hydrophobic surface: 479.43  Hydrophilic surface: 26.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.