MMsINC Database Search


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MMsINC code: MMs01116606

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₃

SMILES:

Clc1cc(\C=N\NC(=O)C)c(OCCCOc2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C22H27ClN2O3/c1-16(26)25-24-15-17-14-19(23)8-11-21(17)28-13-5-12-27-20-9-6-18(7-10-20)22(2,3)4/h6-11,14-15H,5,12-13H2,1-4H3,(H,25,26)/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.802 kcal/mol

Physical Properties
Molecular Weight: 402.922 g/mol	logS: -6.62835	SlogP: 4.9554	Reactive groups: 0

Topological Properties
Globularity: 0.017146	Sterimol/B1: 2.07643	Sterimol/B2: 3.62219	Sterimol/B3: 3.62665
Sterimol/B4: 11.7352	Sterimol/L: 19.4837

Surface and Volume Properties
Accessible surface: 726.915	Positive charged surface: 454.212	Negative charged surface: 272.702	Volume: 399.375
Hydrophobic surface: 593.873	Hydrophilic surface: 133.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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.