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ASINEX-ZINC04968586

 MMsINC code: MMs00417588
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2525 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: 0.0497891  Sterimol/B1: 2.11336  Sterimol/B2: 2.50886  Sterimol/B3: 4.75597
  Sterimol/B4: 7.99834  Sterimol/L: 18.2612 
 
 Surface and Volume Properties
  Accessible surface: 621.48  Positive charged surface: 503.209  Negative charged surface: 118.272  Volume: 330.25
  Hydrophobic surface: 526.039  Hydrophilic surface: 95.441
 
 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


MMs00417589
ASINEX-ZINC04968586