MMsINC Database Search


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MMsINC code: MMs00122218

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(CC(=O)N\N=C\c1c2c([nH]c1C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O2/c1-13-7-9-15(10-8-13)24-12-19(23)22-20-11-17-14(2)21-18-6-4-3-5-16(17)18/h3-11,21H,12H2,1-2H3,(H,22,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.761 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.69218	SlogP: 3.31384	Reactive groups: 0

Topological Properties
Globularity: 0.0035601	Sterimol/B1: 2.51222	Sterimol/B2: 2.51548	Sterimol/B3: 4.03215
Sterimol/B4: 5.68921	Sterimol/L: 21.1058

Surface and Volume Properties
Accessible surface: 624.93	Positive charged surface: 370.857	Negative charged surface: 247.987	Volume: 320.5
Hydrophobic surface: 506.134	Hydrophilic surface: 118.796

Pharmacophoric Properties
Hydrogen bond donors: 2	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.