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ACROSORGANICS-ZINC00155179

 MMsINC code: MMs00005080
Type: Neutral
Formula: C10H22N2
SMILES:   NC1(CCC(CC1)C(N)(C)C)C
InChI:   InChI=1/C10H22N2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8H,4-7,11-12H2,1-3H3/t8-,10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -0.98714  SlogP: 1.6313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251972  Sterimol/B1: 2.09294  Sterimol/B2: 3.0757  Sterimol/B3: 4.01855
  Sterimol/B4: 4.84059  Sterimol/L: 10.9422 
 
 Surface and Volume Properties
  Accessible surface: 377.738  Positive charged surface: 287.211  Negative charged surface: 90.5269  Volume: 197.125
  Hydrophobic surface: 228.24  Hydrophilic surface: 149.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00005081
ACROSORGANICS-ZINC00155179