MMsINC Database Search


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MMsINC code: MMs00656818

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)Nc1cc(ccc1C)-c1oc2c(n1)cc(OC)cc2

InChI:

InChI=1/C22H17ClN2O3/c1-13-3-4-15(22-25-19-12-17(27-2)9-10-20(19)28-22)11-18(13)24-21(26)14-5-7-16(23)8-6-14/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)=103.859 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -7.61568	SlogP: 5.71752	Reactive groups: 0

Topological Properties
Globularity: 0.00863173	Sterimol/B1: 2.57376	Sterimol/B2: 2.64713	Sterimol/B3: 2.79053
Sterimol/B4: 9.58276	Sterimol/L: 20.7254

Surface and Volume Properties
Accessible surface: 666.696	Positive charged surface: 364.772	Negative charged surface: 301.924	Volume: 358.375
Hydrophobic surface: 588.171	Hydrophilic surface: 78.525

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.