MMsINC Database Search


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MMsINC code: MMs00905088

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1n(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-14-12-18(22(21-14)16-6-4-3-5-7-16)19(23)20-13-15-8-10-17(24-2)11-9-15/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)=73.2975 kcal/mol

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

Topological Properties
Globularity: 0.0528273	Sterimol/B1: 1.969	Sterimol/B2: 3.50078	Sterimol/B3: 3.92993
Sterimol/B4: 9.28167	Sterimol/L: 18.1555

Surface and Volume Properties
Accessible surface: 605.877	Positive charged surface: 380.881	Negative charged surface: 224.996	Volume: 318.25
Hydrophobic surface: 544.675	Hydrophilic surface: 61.202

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.