MMsINC Database Search


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MMsINC code: MMs01857906

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)NC(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O2/c1-12(2)20-18(23)15-6-4-5-7-16(15)19-21-17(22-24-19)14-10-8-13(3)9-11-14/h4-12H,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7962 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -7.31204	SlogP: 3.85022	Reactive groups: 0

Topological Properties
Globularity: 0.0495972	Sterimol/B1: 3.10223	Sterimol/B2: 4.11274	Sterimol/B3: 4.43825
Sterimol/B4: 7.57929	Sterimol/L: 16.8221

Surface and Volume Properties
Accessible surface: 604.559	Positive charged surface: 357.335	Negative charged surface: 247.224	Volume: 317.25
Hydrophobic surface: 500.692	Hydrophilic surface: 103.867

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.