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NCID-ZINC01733540

 MMsINC code: MMs02355971
Type: Neutral
Formula: C15H31NO
SMILES:   O=C(N(CC(C)C)CC(C)C)CCCCCC
InChI:   InChI=1/C15H31NO/c1-6-7-8-9-10-15(17)16(11-13(2)3)12-14(4)5/h13-14H,6-12H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.419 g/mol  logS: -3.38863  SlogP: 4.0974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573942  Sterimol/B1: 3.01336  Sterimol/B2: 3.10379  Sterimol/B3: 4.61139
  Sterimol/B4: 6.51686  Sterimol/L: 16.2553 
 
 Surface and Volume Properties
  Accessible surface: 547.33  Positive charged surface: 418.016  Negative charged surface: 129.313  Volume: 289.5
  Hydrophobic surface: 432.565  Hydrophilic surface: 114.765
 
 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: no related molecules available.