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MMsINC code: MMs01541589

Type: Tautomer
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(C(=O)c1nc2n(c1)C=CC=C2)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H19N3O3/c27-21(16-29-23(28)19-15-26-14-8-7-13-20(26)24-19)25-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-15,22H,16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4771 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -4.85874	SlogP: 3.5387	Reactive groups: 0

Topological Properties
Globularity: 0.0703095	Sterimol/B1: 2.43074	Sterimol/B2: 3.33984	Sterimol/B3: 5.43703
Sterimol/B4: 8.2637	Sterimol/L: 19.953

Surface and Volume Properties
Accessible surface: 693.33	Positive charged surface: 370.493	Negative charged surface: 322.836	Volume: 367.75
Hydrophobic surface: 575.968	Hydrophilic surface: 117.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01541588
ENAMINE-ZINC04485311