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APOLLO-ZINC02379471

 MMsINC code: MMs00051513
Type: Neutral
Formula: C11H23N3
SMILES:   N1CCN(CC1)CCCN1CCCC1
InChI:   InChI=1/C11H23N3/c1-2-7-13(6-1)8-3-9-14-10-4-12-5-11-14/h12H,1-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.326 g/mol  logS: -0.05625  SlogP: 0.3775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457456  Sterimol/B1: 2.75502  Sterimol/B2: 2.94095  Sterimol/B3: 2.97019
  Sterimol/B4: 5.03724  Sterimol/L: 14.3425 
 
 Surface and Volume Properties
  Accessible surface: 451.277  Positive charged surface: 414.22  Negative charged surface: 37.0566  Volume: 222.625
  Hydrophobic surface: 412.906  Hydrophilic surface: 38.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00051514
APOLLO-ZINC02379471


MMs00051515
APOLLO-ZINC02379471