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MMsINC code: MMs01675980

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CN1C(=O)/C(/c2c(cccc2)C1=O)=C/NCc1cccnc1

InChI:

InChI=1/C24H21N3O3/c1-30-19-10-8-17(9-11-19)16-27-23(28)21-7-3-2-6-20(21)22(24(27)29)15-26-14-18-5-4-12-25-13-18/h2-13,15,26H,14,16H2,1H3/b22-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8487 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -4.31187	SlogP: 3.9363	Reactive groups: 0

Topological Properties
Globularity: 0.114578	Sterimol/B1: 2.15069	Sterimol/B2: 2.31374	Sterimol/B3: 5.89438
Sterimol/B4: 11.2462	Sterimol/L: 15.3479

Surface and Volume Properties
Accessible surface: 684.706	Positive charged surface: 451.126	Negative charged surface: 233.58	Volume: 383.375
Hydrophobic surface: 602.381	Hydrophilic surface: 82.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01675981
ENAMINE-ZINC06567017