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BACHEM-ZINC02561151

 MMsINC code: MMs00484228
Type: Neutral
Formula: C19H31N3O3
SMILES:   OCCNC(C(C)C)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1
InChI:   InChI=1/C19H31N3O3/c1-13(2)12-16(18(24)21-15-8-6-5-7-9-15)22-19(25)17(14(3)4)20-10-11-23/h5-9,13-14,16-17,20,23H,10-12H2,1-4H3,(H,21,24)(H,22,25)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -3.61411  SlogP: 1.7625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842066  Sterimol/B1: 2.3458  Sterimol/B2: 3.01956  Sterimol/B3: 5.07588
  Sterimol/B4: 8.30076  Sterimol/L: 17.6845 
 
 Surface and Volume Properties
  Accessible surface: 660.359  Positive charged surface: 455.333  Negative charged surface: 205.026  Volume: 361.625
  Hydrophobic surface: 485.778  Hydrophilic surface: 174.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.