MMsINC Database Search


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MMsINC code: MMs00145859

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1cccc(-c2oc3c(n2)cc(cc3)C)c1C

InChI:

InChI=1/C22H17ClN2O2/c1-13-6-11-20-19(12-13)25-22(27-20)17-4-3-5-18(14(17)2)24-21(26)15-7-9-16(23)10-8-15/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)=102.024 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -8.03922	SlogP: 6.01734	Reactive groups: 0

Topological Properties
Globularity: 0.0293169	Sterimol/B1: 2.35217	Sterimol/B2: 4.13098	Sterimol/B3: 4.44523
Sterimol/B4: 6.55556	Sterimol/L: 20.6266

Surface and Volume Properties
Accessible surface: 638.432	Positive charged surface: 320.388	Negative charged surface: 318.045	Volume: 349.625
Hydrophobic surface: 574.197	Hydrophilic surface: 64.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.