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MMsINC code: MMs01011483

Type: Ionized
Formula: C₂₂H₁₈N₃O₂-

SMILES:

O=C([O-])c1c2c(nc(c1)-c1ccc(cc1)CC)n[nH]c2-c1ccc(cc1)C

InChI:

InChI=1/C22H19N3O2/c1-3-14-6-10-15(11-7-14)18-12-17(22(26)27)19-20(24-25-21(19)23-18)16-8-4-13(2)5-9-16/h4-12H,3H2,1-2H3,(H,26,27)(H,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5324 kcal/mol

Physical Properties
Molecular Weight: 356.405 g/mol	logS: -8.12979	SlogP: 3.52619	Reactive groups: 0

Topological Properties
Globularity: 0.0260964	Sterimol/B1: 2.75681	Sterimol/B2: 3.92179	Sterimol/B3: 3.92251
Sterimol/B4: 5.48573	Sterimol/L: 20.3197

Surface and Volume Properties
Accessible surface: 629.913	Positive charged surface: 346.703	Negative charged surface: 274.323	Volume: 346.5
Hydrophobic surface: 450.914	Hydrophilic surface: 178.999

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01011482
CHEMDIV-ZINC06749018