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IFLAB-ZINC02705309

 MMsINC code: MMs01996745
Type: Ionized
Formula: C22H22N3O5-
SMILES:   O=C1C2C(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/h5-9,15-16,23H,10H2,1-4H3,(H,28,29)/p-1/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=35.7788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.434 g/mol  logS: -4.0173  SlogP: 0.9714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141603  Sterimol/B1: 2.95477  Sterimol/B2: 4.94566  Sterimol/B3: 5.47835
  Sterimol/B4: 8.10103  Sterimol/L: 14.1512 
 
 Surface and Volume Properties
  Accessible surface: 627.277  Positive charged surface: 402.136  Negative charged surface: 225.14  Volume: 378.25
  Hydrophobic surface: 400.72  Hydrophilic surface: 226.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01996744
IFLAB-ZINC02705309