MMsINC Database Search


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MMsINC code: MMs00800704

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1nc(nc1CNC(=O)c1cc(ccc1C)C)-c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O2/c1-12-5-8-15(9-6-12)18-21-17(24-22-18)11-20-19(23)16-10-13(2)4-7-14(16)3/h4-10H,11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2206 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -6.51952	SlogP: 3.85826	Reactive groups: 0

Topological Properties
Globularity: 0.0440528	Sterimol/B1: 3.0969	Sterimol/B2: 4.56405	Sterimol/B3: 4.66107
Sterimol/B4: 5.7144	Sterimol/L: 18.6324

Surface and Volume Properties
Accessible surface: 618.424	Positive charged surface: 358.08	Negative charged surface: 260.344	Volume: 314.625
Hydrophobic surface: 526.626	Hydrophilic surface: 91.798

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.