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CHEMDIV-ZINC04571680

 MMsINC code: MMs00938119
Type: Neutral
Formula: C18H25N3O4
SMILES:   O=C1NC(CC1)C(=O)NC(C(=O)NCCCOCC)c1ccccc1
InChI:   InChI=1/C18H25N3O4/c1-2-25-12-6-11-19-18(24)16(13-7-4-3-5-8-13)21-17(23)14-9-10-15(22)20-14/h3-5,7-8,14,16H,2,6,9-12H2,1H3,(H,19,24)(H,20,22)(H,21,23)/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -2.7803  SlogP: 0.7608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483406  Sterimol/B1: 3.21326  Sterimol/B2: 4.11895  Sterimol/B3: 4.17642
  Sterimol/B4: 6.362  Sterimol/L: 20.3775 
 
 Surface and Volume Properties
  Accessible surface: 657.72  Positive charged surface: 453.678  Negative charged surface: 204.041  Volume: 340.25
  Hydrophobic surface: 479.631  Hydrophilic surface: 178.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.