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APOLLO-ZINC02539008

 MMsINC code: MMs00053037
Type: Neutral
Formula: C9H20N2
SMILES:   N1CCC(N(CC)CC)CC1
InChI:   InChI=1/C9H20N2/c1-3-11(4-2)9-5-7-10-8-6-9/h9-10H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.5942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.46217  SlogP: 1.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238229  Sterimol/B1: 2.31202  Sterimol/B2: 2.86078  Sterimol/B3: 4.32222
  Sterimol/B4: 6.405  Sterimol/L: 10.3136 
 
 Surface and Volume Properties
  Accessible surface: 369.622  Positive charged surface: 308.262  Negative charged surface: 61.3595  Volume: 181.25
  Hydrophobic surface: 292.424  Hydrophilic surface: 77.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00053038
APOLLO-ZINC02539008