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IFLAB-ZINC04291650

 MMsINC code: MMs02036487
Type: Ionized
Formula: C22H22N3O5-
SMILES:   O=C1C2=C(NC=3N(C)C(=O)N(C)C(=O)C=3C2c2ccc(cc2)C(=O)[O-])CC(C
1)(C)C
InChI:   InChI=1/C22H23N3O5/c1-22(2)9-13-16(14(26)10-22)15(11-5-7-12(8-6-11)20(28)29)17-18(23-13)24(3)21(30)25(4)19(17)27/h5-8,15,23H,9-10H2,1-4H3,(H,28,29)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=26.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.434 g/mol  logS: -4.47218  SlogP: 1.1155  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.176172  Sterimol/B1: 2.45586  Sterimol/B2: 5.91217  Sterimol/B3: 6.00546
  Sterimol/B4: 7.57263  Sterimol/L: 14.0134 
 
 Surface and Volume Properties
  Accessible surface: 630.581  Positive charged surface: 409  Negative charged surface: 221.581  Volume: 376.125
  Hydrophobic surface: 409.711  Hydrophilic surface: 220.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02036486
IFLAB-ZINC04291650