MMsINC Database Search


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MMsINC code: MMs00130843

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)Nc1ccc(cc1)C)CC)C

InChI:

InChI=1/C19H19N3O2/c1-4-22-11-16(17(23)15-10-7-13(3)20-18(15)22)19(24)21-14-8-5-12(2)6-9-14/h5-11H,4H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7235 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.21227	SlogP: 3.24364	Reactive groups: 1

Topological Properties
Globularity: 0.0226301	Sterimol/B1: 2.05272	Sterimol/B2: 2.38449	Sterimol/B3: 3.84985
Sterimol/B4: 7.79066	Sterimol/L: 18.1051

Surface and Volume Properties
Accessible surface: 580.215	Positive charged surface: 363.923	Negative charged surface: 216.293	Volume: 317.125
Hydrophobic surface: 478.354	Hydrophilic surface: 101.861

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.