MMsINC Database Search


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MMsINC code: MMs03846879

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1ccc(OCC)cc1)c(cnc2C)CO

InChI:

InChI=1/C19H19N3O4/c1-3-25-14-6-4-13(5-7-14)22-19-16(18(20)24)8-15-12(10-23)9-21-11(2)17(15)26-19/h4-9,23H,3,10H2,1-2H3,(H2,20,24)/b22-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.332 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.18164	SlogP: 2.53872	Reactive groups: 0

Topological Properties
Globularity: 0.0455094	Sterimol/B1: 2.94571	Sterimol/B2: 4.27435	Sterimol/B3: 4.60976
Sterimol/B4: 5.90807	Sterimol/L: 17.3137

Surface and Volume Properties
Accessible surface: 595.386	Positive charged surface: 425.152	Negative charged surface: 170.234	Volume: 326.875
Hydrophobic surface: 401.82	Hydrophilic surface: 193.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.