MMsINC Database Search


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MMsINC code: MMs00289019

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1ccccc1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0947 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -5.16908	SlogP: 3.5643	Reactive groups: 0

Topological Properties
Globularity: 0.0888593	Sterimol/B1: 2.82419	Sterimol/B2: 3.39193	Sterimol/B3: 4.97596
Sterimol/B4: 6.74641	Sterimol/L: 16.8359

Surface and Volume Properties
Accessible surface: 579.919	Positive charged surface: 360.965	Negative charged surface: 218.953	Volume: 313.375
Hydrophobic surface: 443.597	Hydrophilic surface: 136.322

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.