MMsINC Database Search


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MMsINC code: MMs02814536

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C(N(C(=O)C)c1ncc2c(cccc2)c1-c1ccc(N)cc1)C

InChI:

InChI=1/C19H17N3O2/c1-12(23)22(13(2)24)19-18(14-7-9-16(20)10-8-14)17-6-4-3-5-15(17)11-21-19/h3-11H,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.014 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.96127	SlogP: 3.3834	Reactive groups: 0

Topological Properties
Globularity: 0.221759	Sterimol/B1: 2.25321	Sterimol/B2: 2.87364	Sterimol/B3: 5.62751
Sterimol/B4: 8.26285	Sterimol/L: 12.7708

Surface and Volume Properties
Accessible surface: 523.997	Positive charged surface: 319.702	Negative charged surface: 195.896	Volume: 305
Hydrophobic surface: 402.473	Hydrophilic surface: 121.524

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.