MMsINC Database Search


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MMsINC code: MMs00535503

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1c(C)c(\C=N\c2cc(ccc2)-c2oc3c(n2)cccc3)c(O)cc1C

InChI:

InChI=1/C22H17ClN2O2/c1-13-10-19(26)17(14(2)21(13)23)12-24-16-7-5-6-15(11-16)22-25-18-8-3-4-9-20(18)27-22/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)=97.7307 kcal/mol

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

Topological Properties
Globularity: 0.0300463	Sterimol/B1: 2.62465	Sterimol/B2: 3.56055	Sterimol/B3: 3.77144
Sterimol/B4: 7.81904	Sterimol/L: 19.9282

Surface and Volume Properties
Accessible surface: 649.299	Positive charged surface: 360.658	Negative charged surface: 288.641	Volume: 352.125
Hydrophobic surface: 561.027	Hydrophilic surface: 88.272

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.