MMsINC Database Search


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MMsINC code: MMs00137776

Type: Ionized
Formula: C₂₀H₁₉N₂O₃-

SMILES:

O=C(NCc1c2c(n(c1)Cc1ccccc1)cccc2)CCC(=O)[O-]

InChI:

InChI=1/C20H20N2O3/c23-19(10-11-20(24)25)21-12-16-14-22(13-15-6-2-1-3-7-15)18-9-5-4-8-17(16)18/h1-9,14H,10-13H2,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3861 kcal/mol

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -3.50295	SlogP: 2.3687	Reactive groups: 0

Topological Properties
Globularity: 0.0720866	Sterimol/B1: 2.60914	Sterimol/B2: 3.07683	Sterimol/B3: 4.78791
Sterimol/B4: 7.15494	Sterimol/L: 19.3415

Surface and Volume Properties
Accessible surface: 613.733	Positive charged surface: 351.477	Negative charged surface: 258.092	Volume: 329
Hydrophobic surface: 448.236	Hydrophilic surface: 165.497

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

MMs00137775
ASINEX-ZINC00517885