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ASINEX-ZINC01795205

 MMsINC code: MMs00257687
Type: Neutral
Formula: C16H26N2O3
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1)CCOC
InChI:   InChI=1/C16H26N2O3/c1-20-11-12-21-14-16(19)13-17-7-9-18(10-8-17)15-5-3-2-4-6-15/h2-6,16,19H,7-14H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=152.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -1.44176  SlogP: 0.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362515  Sterimol/B1: 2.50303  Sterimol/B2: 2.73093  Sterimol/B3: 4.34179
  Sterimol/B4: 6.11747  Sterimol/L: 19.4579 
 
 Surface and Volume Properties
  Accessible surface: 596.442  Positive charged surface: 480.904  Negative charged surface: 115.538  Volume: 303.875
  Hydrophobic surface: 528.082  Hydrophilic surface: 68.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00257688
ASINEX-ZINC01795205