MMsINC Database Search


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MMsINC code: MMs00703190

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1c(nnc1-c1ccccc1)-c1cc(NC(=O)CCCC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8856 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -7.47923	SlogP: 4.5323	Reactive groups: 0

Topological Properties
Globularity: 0.0106449	Sterimol/B1: 2.22131	Sterimol/B2: 2.56582	Sterimol/B3: 3.34223
Sterimol/B4: 9.16351	Sterimol/L: 19.6827

Surface and Volume Properties
Accessible surface: 621.523	Positive charged surface: 379.948	Negative charged surface: 241.574	Volume: 316.25
Hydrophobic surface: 492.847	Hydrophilic surface: 128.676

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.