MMsINC Database Search


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MMsINC code: MMs00065230

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O(C)c1cc2c(nc(cc2Nc2ccc(cc2)C(=O)[O-])C)cc1

InChI:

InChI=1/C18H16N2O3/c1-11-9-17(15-10-14(23-2)7-8-16(15)19-11)20-13-5-3-12(4-6-13)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8344 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -4.18736	SlogP: 2.65892	Reactive groups: 0

Topological Properties
Globularity: 0.0486185	Sterimol/B1: 2.19714	Sterimol/B2: 3.09229	Sterimol/B3: 3.74246
Sterimol/B4: 9.46509	Sterimol/L: 16.2383

Surface and Volume Properties
Accessible surface: 558.925	Positive charged surface: 326.175	Negative charged surface: 226.993	Volume: 292.75
Hydrophobic surface: 433.079	Hydrophilic surface: 125.846

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:

MMs00065229
ASINEX-ZINC00051469