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MMsINC code: MMs01604371

Type: Tautomer
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(OCC(=O)Nc2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C22H19N3O3/c26-21(25-22-23-19-8-4-5-9-20(19)24-22)15-28-18-12-10-17(11-13-18)27-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2689 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.27141	SlogP: 4.4258	Reactive groups: 0

Topological Properties
Globularity: 0.0141075	Sterimol/B1: 3.61745	Sterimol/B2: 3.6175	Sterimol/B3: 3.85807
Sterimol/B4: 4.78801	Sterimol/L: 24.3335

Surface and Volume Properties
Accessible surface: 684.967	Positive charged surface: 395.116	Negative charged surface: 289.851	Volume: 356.625
Hydrophobic surface: 562.815	Hydrophilic surface: 122.152

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01604370
ENAMINE-ZINC05263027