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MMsINC code: MMs00412253

Type: Ionized
Formula: C₂₀H₁₉N₂O₂-

SMILES:

O=C([O-])c1cc(\N=C\C=C\2/N(c3c(cccc3)C/2(C)C)C)ccc1

InChI:

InChI=1/C20H20N2O2/c1-20(2)16-9-4-5-10-17(16)22(3)18(20)11-12-21-15-8-6-7-14(13-15)19(23)24/h4-13H,1-3H3,(H,23,24)/p-1/b18-11-,21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6056 kcal/mol

Physical Properties
Molecular Weight: 319.384 g/mol	logS: -4.6521	SlogP: 3.0639	Reactive groups: 0

Topological Properties
Globularity: 0.0944247	Sterimol/B1: 2.3172	Sterimol/B2: 2.9564	Sterimol/B3: 6.006
Sterimol/B4: 6.95461	Sterimol/L: 17.2649

Surface and Volume Properties
Accessible surface: 590.116	Positive charged surface: 339.335	Negative charged surface: 250.782	Volume: 325.125
Hydrophobic surface: 450.232	Hydrophilic surface: 139.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00412252
ASINEX-ZINC04953409