MMsINC Database Search


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MMsINC code: MMs00153733

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1cc(\C=N\c2cc(ccc2C)-c2oc3c(n2)c(ccc3)C)c(O)cc1

InChI:

InChI=1/C22H17ClN2O2/c1-13-6-7-15(22-25-21-14(2)4-3-5-20(21)27-22)11-18(13)24-12-16-10-17(23)8-9-19(16)26/h3-12,26H,1-2H3/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2434 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -7.31857	SlogP: 6.22124	Reactive groups: 0

Topological Properties
Globularity: 0.027825	Sterimol/B1: 3.57155	Sterimol/B2: 3.68735	Sterimol/B3: 5.24597
Sterimol/B4: 6.84006	Sterimol/L: 18.0738

Surface and Volume Properties
Accessible surface: 655.334	Positive charged surface: 363.473	Negative charged surface: 291.862	Volume: 354
Hydrophobic surface: 581.978	Hydrophilic surface: 73.356

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.