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PUBCHEM-ZINC05735730

MMsINC code: MMs03365650

Type: Neutral
Formula: C10H22N2
SMILES:   NC1CC(CCC1C)C(N)(C)C
InChI:   InChI=1/C10H22N2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h7-9H,4-6,11-12H2,1-3H3/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=32.9047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -0.8617  SlogP: 1.4872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233168  Sterimol/B1: 2.49629  Sterimol/B2: 3.32218  Sterimol/B3: 4.62512
  Sterimol/B4: 4.85351  Sterimol/L: 10.2681 
 
 Surface and Volume Properties
  Accessible surface: 377.389  Positive charged surface: 289.406  Negative charged surface: 87.983  Volume: 195.125
  Hydrophobic surface: 233.116  Hydrophilic surface: 144.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03365651
PUBCHEM-ZINC05735730