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AURORAFEINCHEMIE-ZINC04090209

 MMsINC code: MMs00468520
Type: Ionized
Formula: C20H19N4O5-
SMILES:   O=C1Nc2c(N(C1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-])cccc2
InChI:   InChI=1/C20H20N4O5/c25-17-12-24(16-9-5-4-8-14(16)22-17)20(29)23-15(19(28)21-11-18(26)27)10-13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,21,28)(H,22,25)(H,23,29)(H,26,27)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.395 g/mol  logS: -3.93136  SlogP: -0.36793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928492  Sterimol/B1: 2.25843  Sterimol/B2: 3.7127  Sterimol/B3: 4.25223
  Sterimol/B4: 10.8824  Sterimol/L: 17.3629 
 
 Surface and Volume Properties
  Accessible surface: 638.286  Positive charged surface: 364.505  Negative charged surface: 273.78  Volume: 361.125
  Hydrophobic surface: 405.757  Hydrophilic surface: 232.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00468519
AURORAFEINCHEMIE-ZINC04090209