MMsINC Database Search


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MMsINC code: MMs03109997

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O(C)c1ccccc1CNc1nc(ncc1)-c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5425 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.94978	SlogP: 4.0393	Reactive groups: 0

Topological Properties
Globularity: 0.0715051	Sterimol/B1: 3.94568	Sterimol/B2: 4.57871	Sterimol/B3: 4.76685
Sterimol/B4: 5.83752	Sterimol/L: 18.8612

Surface and Volume Properties
Accessible surface: 608.1	Positive charged surface: 431.988	Negative charged surface: 170.576	Volume: 318.125
Hydrophobic surface: 545.754	Hydrophilic surface: 62.346

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.