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PUBCHEM-ZINC01996491

 MMsINC code: MMs02839482
Type: Neutral
Formula: C10H19N
SMILES:   N(C(CC1CCC=C1)C)(C)C
InChI:   InChI=1/C10H19N/c1-9(11(2)3)8-10-6-4-5-7-10/h4,6,9-10H,5,7-8H2,1-3H3/t9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -1.13914  SlogP: 2.2928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153107  Sterimol/B1: 1.969  Sterimol/B2: 3.27822  Sterimol/B3: 3.5592
  Sterimol/B4: 5.58686  Sterimol/L: 11.7134 
 
 Surface and Volume Properties
  Accessible surface: 376.401  Positive charged surface: 305.899  Negative charged surface: 70.5017  Volume: 185.5
  Hydrophobic surface: 324.851  Hydrophilic surface: 51.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02839483
PUBCHEM-ZINC01996491