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MAYBRIDGE-ZINC04287463

 MMsINC code: MMs02162915
Type: Neutral
Formula: C10H18N2O
SMILES:   O=C(N1CCCC1)C1NCCCC1
InChI:   InChI=1/C10H18N2O/c13-10(12-7-3-4-8-12)9-5-1-2-6-11-9/h9,11H,1-8H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.267 g/mol  logS: -0.73059  SlogP: 0.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965028  Sterimol/B1: 2.20234  Sterimol/B2: 2.8765  Sterimol/B3: 3.64843
  Sterimol/B4: 5.30029  Sterimol/L: 12.282 
 
 Surface and Volume Properties
  Accessible surface: 394.637  Positive charged surface: 318.536  Negative charged surface: 76.1014  Volume: 192
  Hydrophobic surface: 340.806  Hydrophilic surface: 53.831
 
 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


MMs02162916
MAYBRIDGE-ZINC04287463