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IBS-ZINC02110829

 MMsINC code: MMs01787472
Type: Neutral
Formula: C22H19N3O5
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)N(C1=O)c1ccc(cc1)C(O)=O
)C
InChI:   InChI=1/C22H19N3O5/c1-22-18-15(16-11-14(30-2)7-8-17(16)23-18)9-10-24(22)21(29)25(20(22)28)13-5-3-12(4-6-13)19(26)27/h3-8,11,23H,9-10H2,1-2H3,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.41 g/mol  logS: -4.49394  SlogP: 3.42627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906557  Sterimol/B1: 2.27245  Sterimol/B2: 3.27042  Sterimol/B3: 6.07297
  Sterimol/B4: 6.63729  Sterimol/L: 19.3924 
 
 Surface and Volume Properties
  Accessible surface: 630.058  Positive charged surface: 391.327  Negative charged surface: 233.313  Volume: 360.25
  Hydrophobic surface: 441.375  Hydrophilic surface: 188.683
 
 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


MMs01787473
IBS-ZINC02110829