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ANALYTICONDISCOVERY-ZINC04260717

 MMsINC code: MMs00034726
Type: Ionized
Formula: C19H22N3O6-
SMILES:   O=C1N(c2ccc(cc2)C(C)C)C(=O)NC2C1N(CC2)C(=O)COCC(=O)[O-]
InChI:   InChI=1/C19H23N3O6/c1-11(2)12-3-5-13(6-4-12)22-18(26)17-14(20-19(22)27)7-8-21(17)15(23)9-28-10-16(24)25/h3-6,11,14,17H,7-10H2,1-2H3,(H,20,27)(H,24,25)/p-1/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.4 g/mol  logS: -4.17883  SlogP: -0.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544107  Sterimol/B1: 2.17143  Sterimol/B2: 4.93931  Sterimol/B3: 5.41933
  Sterimol/B4: 7.04415  Sterimol/L: 18.6547 
 
 Surface and Volume Properties
  Accessible surface: 653.865  Positive charged surface: 407.872  Negative charged surface: 245.993  Volume: 352.125
  Hydrophobic surface: 393.397  Hydrophilic surface: 260.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00034725
ANALYTICONDISCOVERY-ZINC04260717