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MMsINC code: MMs00915631

Type: Ionized
Formula: C₂₁H₁₆N₃O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)Nc1cc2c(nc1)cccc2)C

InChI:

InChI=1/C21H17N3O3/c1-24-18-9-5-3-7-15(18)16(20(24)21(26)27)11-19(25)23-14-10-13-6-2-4-8-17(13)22-12-14/h2-10,12H,11H2,1H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9749 kcal/mol

Physical Properties
Molecular Weight: 358.377 g/mol	logS: -4.57156	SlogP: 2.63037	Reactive groups: 0

Topological Properties
Globularity: 0.0737826	Sterimol/B1: 2.34666	Sterimol/B2: 2.96244	Sterimol/B3: 5.29457
Sterimol/B4: 7.7514	Sterimol/L: 16.9583

Surface and Volume Properties
Accessible surface: 581.158	Positive charged surface: 333.836	Negative charged surface: 238.03	Volume: 333.5
Hydrophobic surface: 470.556	Hydrophilic surface: 110.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00915630
CHEMDIV-ZINC03660262