MMsINC Database Search


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MMsINC code: MMs01509067

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1ccccc1C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.919 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.2728	SlogP: 3.2384	Reactive groups: 0

Topological Properties
Globularity: 0.0474254	Sterimol/B1: 2.46498	Sterimol/B2: 3.67683	Sterimol/B3: 4.67355
Sterimol/B4: 7.45098	Sterimol/L: 14.6727

Surface and Volume Properties
Accessible surface: 573.425	Positive charged surface: 365.151	Negative charged surface: 208.274	Volume: 313
Hydrophobic surface: 460.834	Hydrophilic surface: 112.591

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.