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MMsINC code: MMs02274704

Type: Ionized
Formula: C₂₁H₁₈N₃O₃-

SMILES:

O=C(N1c2c(N(n3c(ccc3)C1CC(=O)[O-])C)cccc2)c1ccccc1

InChI:

InChI=1/C21H19N3O3/c1-22-16-10-5-6-11-18(16)24(21(27)15-8-3-2-4-9-15)19(14-20(25)26)17-12-7-13-23(17)22/h2-13,19H,14H2,1H3,(H,25,26)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0273 kcal/mol

Physical Properties
Molecular Weight: 360.393 g/mol	logS: -3.59637	SlogP: 2.3246	Reactive groups: 0

Topological Properties
Globularity: 0.342796	Sterimol/B1: 2.19742	Sterimol/B2: 3.31406	Sterimol/B3: 5.78088
Sterimol/B4: 9.13611	Sterimol/L: 14.067

Surface and Volume Properties
Accessible surface: 556.749	Positive charged surface: 302.735	Negative charged surface: 254.015	Volume: 342.5
Hydrophobic surface: 431.939	Hydrophilic surface: 124.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02274703
NCID-ZINC01629071