MMsINC Database Search


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MMsINC code: MMs00773784

Type: Neutral
Formula: C₂₄H₁₉N₃O₃

SMILES:

O(C(=O)C)c1c2nc(ccc2ccc1)\C=C\c1cn(nc1-c1ccccc1)C(=O)C

InChI:

InChI=1/C24H19N3O3/c1-16(28)27-15-20(23(26-27)18-7-4-3-5-8-18)12-14-21-13-11-19-9-6-10-22(24(19)25-21)30-17(2)29/h3-15H,1-2H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.501 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -5.84704	SlogP: 4.8541	Reactive groups: 0

Topological Properties
Globularity: 0.02671	Sterimol/B1: 3.31442	Sterimol/B2: 3.49782	Sterimol/B3: 3.73159
Sterimol/B4: 8.71231	Sterimol/L: 17.6881

Surface and Volume Properties
Accessible surface: 645.512	Positive charged surface: 339.73	Negative charged surface: 300.464	Volume: 381.75
Hydrophobic surface: 523.011	Hydrophilic surface: 122.501

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.