MMsINC Database Search


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MMsINC code: MMs00177036

Type: Tautomer
Formula: C₂₁H₁₉N₃O₃

SMILES:

OC1=C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ncccc1

InChI:

InChI=1/C21H19N3O3/c1-13(25)18-19(17-8-4-5-10-22-17)24(21(27)20(18)26)11-9-14-12-23-16-7-3-2-6-15(14)16/h2-8,10,12,19,23,26H,9,11H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5068 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -3.11611	SlogP: 3.18547	Reactive groups: 1

Topological Properties
Globularity: 0.0812773	Sterimol/B1: 2.65558	Sterimol/B2: 5.34991	Sterimol/B3: 5.60279
Sterimol/B4: 5.69888	Sterimol/L: 16.5239

Surface and Volume Properties
Accessible surface: 589.64	Positive charged surface: 354.556	Negative charged surface: 230.642	Volume: 341.5
Hydrophobic surface: 425.241	Hydrophilic surface: 164.399

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00177035
ASINEX-ZINC00813580