MMsINC Database Search


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MMsINC code: MMs00688797

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1cc(C(=O)Nc2ccc(cc2)-c2oc3cc(ccc3n2)C)c(OC)cc1

InChI:

InChI=1/C22H17ClN2O3/c1-13-3-9-18-20(11-13)28-22(25-18)14-4-7-16(8-5-14)24-21(26)17-12-15(23)6-10-19(17)27-2/h3-12H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.911 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -7.92913	SlogP: 5.71752	Reactive groups: 0

Topological Properties
Globularity: 0.0109933	Sterimol/B1: 2.57442	Sterimol/B2: 3.328	Sterimol/B3: 5.22285
Sterimol/B4: 5.63577	Sterimol/L: 21.1422

Surface and Volume Properties
Accessible surface: 673.309	Positive charged surface: 378.613	Negative charged surface: 294.696	Volume: 360.375
Hydrophobic surface: 599.097	Hydrophilic surface: 74.212

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.