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MMsINC code: MMs01011488

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

O(CC)c1ccc(cc1)-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C22H19N3O4/c1-3-29-16-10-4-13(5-11-16)18-12-17(22(26)27)19-20(24-25-21(19)23-18)14-6-8-15(28-2)9-7-14/h4-12H,3H2,1-2H3,(H,26,27)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.978 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -6.83425	SlogP: 4.3974	Reactive groups: 0

Topological Properties
Globularity: 0.0149946	Sterimol/B1: 3.0163	Sterimol/B2: 3.11958	Sterimol/B3: 3.3514
Sterimol/B4: 6.50795	Sterimol/L: 21.0312

Surface and Volume Properties
Accessible surface: 647.122	Positive charged surface: 414.51	Negative charged surface: 222.466	Volume: 360.75
Hydrophobic surface: 448.222	Hydrophilic surface: 198.9

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01011489
CHEMDIV-ZINC06749021