MMsINC Database Search


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MMsINC code: MMs00168548

Type: Tautomer
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C23H19N3O4/c1-30-18-6-2-5-17(12-18)21(27)19-20(16-7-10-24-11-8-16)26(23(29)22(19)28)14-15-4-3-9-25-13-15/h2-13,20,28H,14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0873 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -3.1646	SlogP: 3.6256	Reactive groups: 1

Topological Properties
Globularity: 0.206484	Sterimol/B1: 4.65919	Sterimol/B2: 5.60588	Sterimol/B3: 6.01888
Sterimol/B4: 7.42219	Sterimol/L: 15.6647

Surface and Volume Properties
Accessible surface: 645.787	Positive charged surface: 443.663	Negative charged surface: 202.124	Volume: 374.875
Hydrophobic surface: 499.89	Hydrophilic surface: 145.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs00168547
ASINEX-ZINC00797948