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ASINEX-ZINC04968584

 MMsINC code: MMs00417584
Type: Neutral
Formula: C18H28N2O3
SMILES:   O(C)c1cc(OC)ccc1CNC(=O)CN1CC(CC(C1)C)C
InChI:   InChI=1/C18H28N2O3/c1-13-7-14(2)11-20(10-13)12-18(21)19-9-15-5-6-16(22-3)8-17(15)23-4/h5-6,8,13-14H,7,9-12H2,1-4H3,(H,19,21)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -2.68735  SlogP: 2.5643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544368  Sterimol/B1: 2.0082  Sterimol/B2: 2.6472  Sterimol/B3: 4.62658
  Sterimol/B4: 7.96273  Sterimol/L: 18.7484 
 
 Surface and Volume Properties
  Accessible surface: 628.893  Positive charged surface: 508.683  Negative charged surface: 120.21  Volume: 332.75
  Hydrophobic surface: 528.708  Hydrophilic surface: 100.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00417585
ASINEX-ZINC04968584