MMsINC Database Search


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MMsINC code: MMs00350171

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccc(NC(=O)c2ccc(OC)cc2)cc1-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C22H17ClN2O3/c1-13-3-10-19-20(11-13)28-22(25-19)17-12-15(6-9-18(17)23)24-21(26)14-4-7-16(27-2)8-5-14/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)=107.803 kcal/mol

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

Topological Properties
Globularity: 0.013046	Sterimol/B1: 2.99521	Sterimol/B2: 3.31682	Sterimol/B3: 3.38017
Sterimol/B4: 7.98745	Sterimol/L: 20.9933

Surface and Volume Properties
Accessible surface: 663.827	Positive charged surface: 382.378	Negative charged surface: 281.448	Volume: 356.125
Hydrophobic surface: 586.318	Hydrophilic surface: 77.509

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.