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APOLLO-ZINC04287508

 MMsINC code: MMs00058418
Type: Tautomer
Formula: C11H24N2
SMILES:   NCC(CN1CCCCCC1)(C)C
InChI:   InChI=1/C11H24N2/c1-11(2,9-12)10-13-7-5-3-4-6-8-13/h3-10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -0.74102  SlogP: 1.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252712  Sterimol/B1: 2.56196  Sterimol/B2: 2.59972  Sterimol/B3: 4.96963
  Sterimol/B4: 5.20406  Sterimol/L: 11.3471 
 
 Surface and Volume Properties
  Accessible surface: 401.282  Positive charged surface: 326.444  Negative charged surface: 74.8378  Volume: 214.75
  Hydrophobic surface: 317.634  Hydrophilic surface: 83.648
 
 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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Parent related molecule:


MMs00058417
APOLLO-ZINC04287508