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MMsINC code: MMs01824961

Type: Ionized
Formula: C₂₀H₁₇N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1c2c(ccc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C20H18N2O3/c23-19(24)18(13-14-7-2-1-3-8-14)22-20(25)21-17-12-6-10-15-9-4-5-11-16(15)17/h1-12,18H,13H2,(H,23,24)(H2,21,22,25)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6792 kcal/mol

Physical Properties
Molecular Weight: 333.367 g/mol	logS: -5.39173	SlogP: 2.32247	Reactive groups: 0

Topological Properties
Globularity: 0.0817147	Sterimol/B1: 2.56665	Sterimol/B2: 3.20159	Sterimol/B3: 4.07634
Sterimol/B4: 8.95371	Sterimol/L: 14.6502

Surface and Volume Properties
Accessible surface: 580.209	Positive charged surface: 303.819	Negative charged surface: 265.305	Volume: 320.625
Hydrophobic surface: 461.313	Hydrophilic surface: 118.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01824960
IBS-ZINC02290804