MMsINC Database Search


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MMsINC code: MMs01016306

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1ccc(OCCn2c3c(nc2CNC(=O)c2ccccc2)cccc3)cc1

InChI:

InChI=1/C23H20ClN3O2/c24-18-10-12-19(13-11-18)29-15-14-27-21-9-5-4-8-20(21)26-22(27)16-25-23(28)17-6-2-1-3-7-17/h1-13H,14-16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9207 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -6.02345	SlogP: 5.2315	Reactive groups: 0

Topological Properties
Globularity: 0.171232	Sterimol/B1: 2.63949	Sterimol/B2: 2.93985	Sterimol/B3: 5.43223
Sterimol/B4: 9.83844	Sterimol/L: 15.5495

Surface and Volume Properties
Accessible surface: 682.924	Positive charged surface: 352.205	Negative charged surface: 330.719	Volume: 381.625
Hydrophobic surface: 606.849	Hydrophilic surface: 76.075

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.