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ASINEX-ZINC00151997

 MMsINC code: MMs00082971
Type: Neutral
Formula: C19H30N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1)C1CCCCC1
InChI:   InChI=1/C19H30N2O2/c22-18(16-23-19-9-5-2-6-10-19)15-20-11-13-21(14-12-20)17-7-3-1-4-8-17/h1,3-4,7-8,18-19,22H,2,5-6,9-16H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=145.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -2.77026  SlogP: 2.5188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390294  Sterimol/B1: 2.98245  Sterimol/B2: 3.51898  Sterimol/B3: 4.18213
  Sterimol/B4: 5.13054  Sterimol/L: 20.3689 
 
 Surface and Volume Properties
  Accessible surface: 628.165  Positive charged surface: 475.445  Negative charged surface: 152.72  Volume: 336.75
  Hydrophobic surface: 566.169  Hydrophilic surface: 61.996
 
 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


MMs00082972
ASINEX-ZINC00151997