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IFLAB-ZINC04291650

 MMsINC code: MMs02036486
Type: Neutral
Formula: C22H23N3O5
SMILES:   O=C1C2=C(NC=3N(C)C(=O)N(C)C(=O)C=3C2c2ccc(cc2)C(O)=O)CC(C1)(
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)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.21173  SlogP: 2.4502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233421  Sterimol/B1: 2.77042  Sterimol/B2: 5.66365  Sterimol/B3: 6.37417
  Sterimol/B4: 6.45197  Sterimol/L: 13.9283 
 
 Surface and Volume Properties
  Accessible surface: 629.489  Positive charged surface: 430.484  Negative charged surface: 199.005  Volume: 371.625
  Hydrophobic surface: 402.17  Hydrophilic surface: 227.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02036487
IFLAB-ZINC04291650