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ASINEX-ZINC01664921

 MMsINC code: MMs00255610
Type: Neutral
Formula: C10H20N2O
SMILES:   O=C(N(CC)CC)C1CCNCC1
InChI:   InChI=1/C10H20N2O/c1-3-12(4-2)10(13)9-5-7-11-8-6-9/h9,11H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.283 g/mol  logS: -0.38734  SlogP: 0.8544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11722  Sterimol/B1: 2.51248  Sterimol/B2: 2.7441  Sterimol/B3: 3.39874
  Sterimol/B4: 6.06355  Sterimol/L: 11.7236 
 
 Surface and Volume Properties
  Accessible surface: 400.749  Positive charged surface: 320.302  Negative charged surface: 80.4471  Volume: 200.25
  Hydrophobic surface: 306.735  Hydrophilic surface: 94.014
 
 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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Ions/Tautomers related molecules


MMs00255611
ASINEX-ZINC01664921