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ANALYTICONDISCOVERY-ZINC04260640

 MMsINC code: MMs00034663
Type: Neutral
Formula: C17H19N3O5
SMILES:   O=C1N(c2ccccc2)C(=O)NC2C1N(CC2)C(=O)CCCC(O)=O
InChI:   InChI=1/C17H19N3O5/c21-13(7-4-8-14(22)23)19-10-9-12-15(19)16(24)20(17(25)18-12)11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2,(H,18,25)(H,22,23)/t12-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=65.7001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.355 g/mol  logS: -2.23699  SlogP: 0.9672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821913  Sterimol/B1: 2.32462  Sterimol/B2: 3.53517  Sterimol/B3: 4.13518
  Sterimol/B4: 8.10942  Sterimol/L: 16.7621 
 
 Surface and Volume Properties
  Accessible surface: 584.418  Positive charged surface: 375.231  Negative charged surface: 209.187  Volume: 310.25
  Hydrophobic surface: 374.208  Hydrophilic surface: 210.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00034664
ANALYTICONDISCOVERY-ZINC04260640