MMsINC Database Search


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MMsINC code: MMs00611271

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(Cc1ccccc1)C

InChI:

InChI=1/C19H19N3O2/c1-14(11-15-7-3-2-4-8-15)21-18(23)12-22-13-20-17-10-6-5-9-16(17)19(22)24/h2-10,13-14H,11-12H2,1H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1382 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.31089	SlogP: 2.54957	Reactive groups: 0

Topological Properties
Globularity: 0.0857343	Sterimol/B1: 2.02822	Sterimol/B2: 2.72074	Sterimol/B3: 4.67707
Sterimol/B4: 8.75429	Sterimol/L: 15.2896

Surface and Volume Properties
Accessible surface: 580.412	Positive charged surface: 355.835	Negative charged surface: 224.577	Volume: 316.875
Hydrophobic surface: 463.308	Hydrophilic surface: 117.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.