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ANALYTICONDISCOVERY-ZINC03839176

 MMsINC code: MMs00026428
Type: Neutral
Formula: C19H28N4O6
SMILES:   o1cccc1C(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)NCCCC(OC)=O
InChI:   InChI=1/C19H28N4O6/c1-12(2)21-19(27)22-13-8-10-23(18(26)14-6-5-11-29-14)16(13)17(25)20-9-4-7-15(24)28-3/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,20,25)(H2,21,22,27)/t13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=33.6584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.455 g/mol  logS: -2.85984  SlogP: 0.6397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476019  Sterimol/B1: 2.48917  Sterimol/B2: 3.88694  Sterimol/B3: 3.94643
  Sterimol/B4: 10.4517  Sterimol/L: 18.9873 
 
 Surface and Volume Properties
  Accessible surface: 735.479  Positive charged surface: 516.456  Negative charged surface: 219.024  Volume: 385.375
  Hydrophobic surface: 545.493  Hydrophilic surface: 189.986
 
 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.