MMsINC Database Search


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MMsINC code: MMs02642836

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NC)c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-20-19(24)17(22-18(23)13-7-3-2-4-8-13)11-14-12-21-16-10-6-5-9-15(14)16/h2-10,12,17,21H,11H2,1H3,(H,20,24)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0505 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.82285	SlogP: 2.25497	Reactive groups: 0

Topological Properties
Globularity: 0.158263	Sterimol/B1: 2.00974	Sterimol/B2: 3.96769	Sterimol/B3: 4.08837
Sterimol/B4: 11.007	Sterimol/L: 14.4977

Surface and Volume Properties
Accessible surface: 588.262	Positive charged surface: 356.634	Negative charged surface: 227.912	Volume: 316.875
Hydrophobic surface: 478.397	Hydrophilic surface: 109.865

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.