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MMsINC code: MMs00197136

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(C1=O)c1cccnc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C24H21N3O3/c1-26(2)18-12-10-16(11-13-18)21-20(22(28)17-7-4-3-5-8-17)23(29)24(30)27(21)19-9-6-14-25-15-19/h3-15,21,29H,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.531 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -4.35573	SlogP: 4.026	Reactive groups: 1

Topological Properties
Globularity: 0.22632	Sterimol/B1: 2.34389	Sterimol/B2: 3.26981	Sterimol/B3: 5.86191
Sterimol/B4: 11.1845	Sterimol/L: 14.7795

Surface and Volume Properties
Accessible surface: 651.409	Positive charged surface: 423.196	Negative charged surface: 228.213	Volume: 383.375
Hydrophobic surface: 533.248	Hydrophilic surface: 118.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00197137
ASINEX-ZINC00860901