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ASINEX-ZINC00072648

 MMsINC code: MMs00069352
Type: Neutral
Formula: C13H22N2O2
SMILES:   O(CC(O)Cn1ccnc1C)C1CCCCC1
InChI:   InChI=1/C13H22N2O2/c1-11-14-7-8-15(11)9-12(16)10-17-13-5-3-2-4-6-13/h7-8,12-13,16H,2-6,9-10H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=36.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.331 g/mol  logS: -1.28664  SlogP: 2.16812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506935  Sterimol/B1: 2.16337  Sterimol/B2: 2.83969  Sterimol/B3: 3.55272
  Sterimol/B4: 6.12192  Sterimol/L: 15.658 
 
 Surface and Volume Properties
  Accessible surface: 498.275  Positive charged surface: 387.722  Negative charged surface: 110.553  Volume: 249.375
  Hydrophobic surface: 424.171  Hydrophilic surface: 74.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00069353
ASINEX-ZINC00072648