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NCID-ZINC05963964

 MMsINC code: MMs02514017
Type: Neutral
Formula: C14H27NO
SMILES:   OC1C2(CCC(C2(C)C)C1NC(C)(C)C)C
InChI:   InChI=1/C14H27NO/c1-12(2,3)15-10-9-7-8-14(6,11(10)16)13(9,4)5/h9-11,15-16H,7-8H2,1-6H3/t9-,10+,11+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.376 g/mol  logS: -2.42443  SlogP: 2.5601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269902  Sterimol/B1: 1.969  Sterimol/B2: 3.34317  Sterimol/B3: 5.15077
  Sterimol/B4: 5.63581  Sterimol/L: 11.8835 
 
 Surface and Volume Properties
  Accessible surface: 438.916  Positive charged surface: 313.277  Negative charged surface: 125.64  Volume: 253
  Hydrophobic surface: 302.092  Hydrophilic surface: 136.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02514018
NCID-ZINC05963964