MMsINC Database Search


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MMsINC code: MMs00168547

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)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/h2-13,19-20H,14H2,1H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3697 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -3.06294	SlogP: 2.9988	Reactive groups: 0

Topological Properties
Globularity: 0.139354	Sterimol/B1: 4.0651	Sterimol/B2: 4.65713	Sterimol/B3: 5.62339
Sterimol/B4: 8.14293	Sterimol/L: 15.7287

Surface and Volume Properties
Accessible surface: 653.615	Positive charged surface: 433.221	Negative charged surface: 220.394	Volume: 373.375
Hydrophobic surface: 515.658	Hydrophilic surface: 137.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00168549
ASINEX-ZINC00797948