MMsINC Database Search


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MMsINC code: MMs01583284

Type: Tautomer
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C/NCCCC

InChI:

InChI=1/C20H19ClN2O2/c1-2-3-12-22-13-16-14-8-4-5-9-15(14)19(24)23(20(16)25)18-11-7-6-10-17(18)21/h4-11,13,22H,2-3,12H2,1H3/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.676 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -5.58618	SlogP: 4.2576	Reactive groups: 0

Topological Properties
Globularity: 0.0471808	Sterimol/B1: 3.16205	Sterimol/B2: 4.0485	Sterimol/B3: 4.25694
Sterimol/B4: 7.43553	Sterimol/L: 18.2404

Surface and Volume Properties
Accessible surface: 607.116	Positive charged surface: 332.071	Negative charged surface: 275.045	Volume: 334.75
Hydrophobic surface: 522.812	Hydrophilic surface: 84.304

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

MMs01583283
ENAMINE-ZINC05072163