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CHEMBLOCK-ZINC02586579

 MMsINC code: MMs00533036
Type: Neutral
Formula: C10H20N2
SMILES:   N12C(CCCC1)C(CCC2)CN
InChI:   InChI=1/C10H20N2/c11-8-9-4-3-7-12-6-2-1-5-10(9)12/h9-10H,1-8,11H2/t9-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -0.56265  SlogP: 1.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124717  Sterimol/B1: 2.38732  Sterimol/B2: 2.64351  Sterimol/B3: 3.12516
  Sterimol/B4: 6.31354  Sterimol/L: 10.9391 
 
 Surface and Volume Properties
  Accessible surface: 375.652  Positive charged surface: 322.4  Negative charged surface: 53.2523  Volume: 190.625
  Hydrophobic surface: 314.316  Hydrophilic surface: 61.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00533037
CHEMBLOCK-ZINC02586579