MMsINC Database Search


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MMsINC code: MMs01765008

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)C(C)C)cccc2

InChI:

InChI=1/C19H19N3O2/c1-13(2)22(19(24)15-7-5-9-20-11-15)12-16-10-14-6-3-4-8-17(14)21-18(16)23/h3-11,13H,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=242.956 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.45554	SlogP: 2.9679	Reactive groups: 0

Topological Properties
Globularity: 0.185215	Sterimol/B1: 3.09011	Sterimol/B2: 3.81676	Sterimol/B3: 4.19435
Sterimol/B4: 7.48219	Sterimol/L: 13.1777

Surface and Volume Properties
Accessible surface: 535.03	Positive charged surface: 330.35	Negative charged surface: 204.68	Volume: 306.25
Hydrophobic surface: 406.597	Hydrophilic surface: 128.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.