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NCID-ZINC00410176

 MMsINC code: MMs02216963
Type: Neutral
Formula: C10H19NO
SMILES:   O=C1NCCC(CC1)C(C)(C)C
InChI:   InChI=1/C10H19NO/c1-10(2,3)8-4-5-9(12)11-7-6-8/h8H,4-7H2,1-3H3,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -2.46006  SlogP: 1.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243041  Sterimol/B1: 1.969  Sterimol/B2: 3.92228  Sterimol/B3: 3.9966
  Sterimol/B4: 4.65699  Sterimol/L: 10.2625 
 
 Surface and Volume Properties
  Accessible surface: 365.471  Positive charged surface: 259.416  Negative charged surface: 106.056  Volume: 185.5
  Hydrophobic surface: 240.471  Hydrophilic surface: 125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.