MMsINC Database Search


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MMsINC code: MMs01730350

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(c1ccc(cc1)C(=O)C)c1nc(nc(c1)C)NCc1ccccc1

InChI:

InChI=1/C20H19N3O2/c1-14-12-19(25-18-10-8-17(9-11-18)15(2)24)23-20(22-14)21-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1911 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.17347	SlogP: 4.65842	Reactive groups: 0

Topological Properties
Globularity: 0.125939	Sterimol/B1: 2.28467	Sterimol/B2: 3.40927	Sterimol/B3: 4.24821
Sterimol/B4: 11.7842	Sterimol/L: 13.6133

Surface and Volume Properties
Accessible surface: 621.239	Positive charged surface: 374.38	Negative charged surface: 246.86	Volume: 330.875
Hydrophobic surface: 529.063	Hydrophilic surface: 92.176

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.