MMsINC Database Search


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MMsINC code: MMs01526967

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)\C=C\1/c2nc3c(cccc3)c(c2CN(C/1)C)C(O)=O

InChI:

InChI=1/C21H17ClN2O2/c1-24-11-14(10-13-6-8-15(22)9-7-13)20-17(12-24)19(21(25)26)16-4-2-3-5-18(16)23-20/h2-10H,11-12H2,1H3,(H,25,26)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6265 kcal/mol

Physical Properties
Molecular Weight: 364.832 g/mol	logS: -5.10719	SlogP: 4.8388	Reactive groups: 0

Topological Properties
Globularity: 0.04105	Sterimol/B1: 2.16247	Sterimol/B2: 2.57631	Sterimol/B3: 3.74266
Sterimol/B4: 9.01016	Sterimol/L: 17.441

Surface and Volume Properties
Accessible surface: 597.271	Positive charged surface: 319.301	Negative charged surface: 273.061	Volume: 335.25
Hydrophobic surface: 489.185	Hydrophilic surface: 108.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.