MMsINC Database Search


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MMsINC code: MMs01842342

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1cc(C)c(Oc2nc(nc3c2cccc3)-c2ccccc2O)cc1

InChI:

InChI=1/C21H15ClN2O2/c1-13-12-14(22)10-11-19(13)26-21-15-6-2-4-8-17(15)23-20(24-21)16-7-3-5-9-18(16)25/h2-12,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8192 kcal/mol

Physical Properties
Molecular Weight: 362.816 g/mol	logS: -7.44686	SlogP: 5.75652	Reactive groups: 0

Topological Properties
Globularity: 0.144622	Sterimol/B1: 2.83059	Sterimol/B2: 5.652	Sterimol/B3: 5.70669
Sterimol/B4: 8.25545	Sterimol/L: 13.7855

Surface and Volume Properties
Accessible surface: 610.429	Positive charged surface: 308.428	Negative charged surface: 294.41	Volume: 335.25
Hydrophobic surface: 547.29	Hydrophilic surface: 63.139

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.