MMsINC Database Search


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MMsINC code: MMs00683442

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C22H17ClN2O2/c1-14-2-11-19-20(12-14)27-22(25-19)16-5-9-18(10-6-16)24-21(26)13-15-3-7-17(23)8-4-15/h2-12H,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5819 kcal/mol

Physical Properties
Molecular Weight: 376.843 g/mol	logS: -7.94022	SlogP: 5.63779	Reactive groups: 0

Topological Properties
Globularity: 0.0263657	Sterimol/B1: 3.59731	Sterimol/B2: 4.02231	Sterimol/B3: 4.95115
Sterimol/B4: 5.14202	Sterimol/L: 21.2987

Surface and Volume Properties
Accessible surface: 660.175	Positive charged surface: 353.801	Negative charged surface: 306.374	Volume: 355.125
Hydrophobic surface: 584.538	Hydrophilic surface: 75.637

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.