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APOLLO-ZINC02572558

 MMsINC code: MMs00054757
Type: Neutral
Formula: C11H23N3
SMILES:   N1CCN(CC1)CCN1CCCCC1
InChI:   InChI=1/C11H23N3/c1-2-6-13(7-3-1)10-11-14-8-4-12-5-9-14/h12H,1-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3924 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: 0.091838  Sterimol/B1: 2.75109  Sterimol/B2: 3.32162  Sterimol/B3: 3.52037
  Sterimol/B4: 3.61004  Sterimol/L: 13.8684 
 
 Surface and Volume Properties
  Accessible surface: 442.316  Positive charged surface: 405.716  Negative charged surface: 36.5997  Volume: 221.125
  Hydrophobic surface: 407.665  Hydrophilic surface: 34.651
 
 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


MMs00054759
APOLLO-ZINC02572558


MMs00054758
APOLLO-ZINC02572558