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APOLLO-ZINC02572559

 MMsINC code: MMs00054760
Type: Neutral
Formula: C10H21N3
SMILES:   N1CCN(CC1)CCN1CCCC1
InChI:   InChI=1/C10H21N3/c1-2-6-12(5-1)9-10-13-7-3-11-4-8-13/h11H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.299 g/mol  logS: 0.14552  SlogP: -0.0126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555597  Sterimol/B1: 2.81881  Sterimol/B2: 2.83695  Sterimol/B3: 3.08243
  Sterimol/B4: 4.73501  Sterimol/L: 13.1954 
 
 Surface and Volume Properties
  Accessible surface: 417.079  Positive charged surface: 383.272  Negative charged surface: 33.807  Volume: 204.75
  Hydrophobic surface: 379.782  Hydrophilic surface: 37.297
 
 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


MMs00054762
APOLLO-ZINC02572559


MMs00054761
APOLLO-ZINC02572559