MMsINC Database Search


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MMsINC code: MMs01858137

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1ccc(Oc2nc(nc3c2cccc3)-c2ccccc2O)cc1CC

InChI:

InChI=1/C22H17ClN2O2/c1-2-14-13-15(11-12-18(14)23)27-22-16-7-3-5-9-19(16)24-21(25-22)17-8-4-6-10-20(17)26/h3-13,26H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4392 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -7.96208	SlogP: 6.01047	Reactive groups: 0

Topological Properties
Globularity: 0.0980431	Sterimol/B1: 3.38431	Sterimol/B2: 5.20556	Sterimol/B3: 5.3899
Sterimol/B4: 8.40441	Sterimol/L: 14.8359

Surface and Volume Properties
Accessible surface: 635.739	Positive charged surface: 335.445	Negative charged surface: 292.959	Volume: 351.5
Hydrophobic surface: 552.712	Hydrophilic surface: 83.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.