MMsINC Database Search


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MMsINC code: MMs03677840

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

OCC(NC(=O)c1[nH]c2c(c1)cccc2)C(=O)NCc1ccccc1

InChI:

InChI=1/C19H19N3O3/c23-12-17(18(24)20-11-13-6-2-1-3-7-13)22-19(25)16-10-14-8-4-5-9-15(14)21-16/h1-10,17,21,23H,11-12H2,(H,20,24)(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4431 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.71176	SlogP: 1.8414	Reactive groups: 0

Topological Properties
Globularity: 0.0492099	Sterimol/B1: 3.60669	Sterimol/B2: 3.87014	Sterimol/B3: 4.18273
Sterimol/B4: 4.88501	Sterimol/L: 20.515

Surface and Volume Properties
Accessible surface: 627.477	Positive charged surface: 363.273	Negative charged surface: 258.605	Volume: 323.625
Hydrophobic surface: 477.722	Hydrophilic surface: 149.755

Pharmacophoric Properties
Hydrogen bond donors: 4	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.