MMsINC Database Search


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MMsINC code: MMs00417171

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccccc1-c1nnc(NCc2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.992 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.49112	SlogP: 4.0393	Reactive groups: 0

Topological Properties
Globularity: 0.029141	Sterimol/B1: 2.6475	Sterimol/B2: 4.45733	Sterimol/B3: 4.73897
Sterimol/B4: 5.2174	Sterimol/L: 20.2665

Surface and Volume Properties
Accessible surface: 603.79	Positive charged surface: 403.121	Negative charged surface: 195.734	Volume: 317.75
Hydrophobic surface: 520.022	Hydrophilic surface: 83.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.