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ASINEX-ZINC05045742

 MMsINC code: MMs00440382
Type: Neutral
Formula: C20H30N2O2
SMILES:   O1CCCC1CNC(=O)C1CCN(CC1)CC(C)c1ccccc1
InChI:   InChI=1/C20H30N2O2/c1-16(17-6-3-2-4-7-17)15-22-11-9-18(10-12-22)20(23)21-14-19-8-5-13-24-19/h2-4,6-7,16,18-19H,5,8-15H2,1H3,(H,21,23)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -2.69602  SlogP: 2.7973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414075  Sterimol/B1: 2.2575  Sterimol/B2: 3.96688  Sterimol/B3: 5.30689
  Sterimol/B4: 5.49173  Sterimol/L: 20.6157 
 
 Surface and Volume Properties
  Accessible surface: 640.515  Positive charged surface: 475.681  Negative charged surface: 164.835  Volume: 348.75
  Hydrophobic surface: 575.925  Hydrophilic surface: 64.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00440383
ASINEX-ZINC05045742