MMsINC Database Search


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MMsINC code: MMs03659596

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=Cc1c2c(n(c1)CC(=O)Nc1ncccc1C)c(ccc2)CC

InChI:

InChI=1/C19H19N3O2/c1-3-14-7-4-8-16-15(12-23)10-22(18(14)16)11-17(24)21-19-13(2)6-5-9-20-19/h4-10,12H,3,11H2,1-2H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.561 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.46061	SlogP: 3.62469	Reactive groups: 1

Topological Properties
Globularity: 0.163364	Sterimol/B1: 2.1179	Sterimol/B2: 3.16545	Sterimol/B3: 5.18087
Sterimol/B4: 8.70258	Sterimol/L: 14.7696

Surface and Volume Properties
Accessible surface: 570.822	Positive charged surface: 356.388	Negative charged surface: 209.298	Volume: 312.75
Hydrophobic surface: 436.582	Hydrophilic surface: 134.24

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.