MMsINC Database Search


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MMsINC code: MMs00911113

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccccc1CNC(=O)c1n(nc(c1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7065 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.96951	SlogP: 3.38572	Reactive groups: 0

Topological Properties
Globularity: 0.133904	Sterimol/B1: 1.99601	Sterimol/B2: 4.41054	Sterimol/B3: 5.06904
Sterimol/B4: 9.45042	Sterimol/L: 16.2071

Surface and Volume Properties
Accessible surface: 602.504	Positive charged surface: 379.324	Negative charged surface: 223.18	Volume: 321
Hydrophobic surface: 552.582	Hydrophilic surface: 49.922

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.