MMsINC Database Search


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MMsINC code: MMs00625414

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1c(n(nc1C)-c1ccc(cc1)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5441 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -6.37132	SlogP: 4.62671	Reactive groups: 0

Topological Properties
Globularity: 0.0552674	Sterimol/B1: 3.20326	Sterimol/B2: 3.98362	Sterimol/B3: 4.71297
Sterimol/B4: 5.33773	Sterimol/L: 18.5174

Surface and Volume Properties
Accessible surface: 585.755	Positive charged surface: 306.32	Negative charged surface: 279.436	Volume: 316.375
Hydrophobic surface: 463.844	Hydrophilic surface: 121.911

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.