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APOLLO-ZINC02577013

 MMsINC code: MMs00055144
Type: Neutral
Formula: C9H20N2
SMILES:   N1CCN(CC1)C(CCC)C
InChI:   InChI=1/C9H20N2/c1-3-4-9(2)11-7-5-10-6-8-11/h9-10H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.77562  SlogP: 1.0802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21119  Sterimol/B1: 2.54949  Sterimol/B2: 3.22317  Sterimol/B3: 3.62876
  Sterimol/B4: 5.74925  Sterimol/L: 11.0481 
 
 Surface and Volume Properties
  Accessible surface: 377.252  Positive charged surface: 319.112  Negative charged surface: 58.1401  Volume: 183.375
  Hydrophobic surface: 303.53  Hydrophilic surface: 73.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00055145
APOLLO-ZINC02577013


MMs00055146
APOLLO-ZINC02577013