MMsINC Database Search


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MMsINC code: MMs00168555

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1cccnc1

InChI:

InChI=1/C23H19N3O4/c1-30-18-8-2-6-16(11-18)21(27)19-20(17-7-4-10-25-13-17)26(23(29)22(19)28)14-15-5-3-9-24-12-15/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)=99.0218 kcal/mol

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

Topological Properties
Globularity: 0.217764	Sterimol/B1: 4.29247	Sterimol/B2: 5.3782	Sterimol/B3: 6.17141
Sterimol/B4: 7.93319	Sterimol/L: 15.6863

Surface and Volume Properties
Accessible surface: 654.594	Positive charged surface: 432.87	Negative charged surface: 221.724	Volume: 374.25
Hydrophobic surface: 503.634	Hydrophilic surface: 150.96

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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Ions/Tautomers related molecules

MMs00168558
ASINEX-ZINC00797950