MMsINC Database Search


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MMsINC code: MMs00259860

Type: Neutral
Formula: C₂₄H₂₂ClNO₃

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)COc2ccc(cc2)CCC)cc1

InChI:

InChI=1/C24H22ClNO3/c1-2-6-17-9-12-20(13-10-17)29-16-23(27)26-22-14-11-19(25)15-21(22)24(28)18-7-4-3-5-8-18/h3-5,7-15H,2,6,16H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.382 kcal/mol

Physical Properties
Molecular Weight: 407.897 g/mol	logS: -7.74315	SlogP: 5.54097	Reactive groups: 0

Topological Properties
Globularity: 0.052818	Sterimol/B1: 3.44468	Sterimol/B2: 5.1314	Sterimol/B3: 6.08457
Sterimol/B4: 6.32621	Sterimol/L: 20.1762

Surface and Volume Properties
Accessible surface: 716.948	Positive charged surface: 376.716	Negative charged surface: 340.231	Volume: 390.5
Hydrophobic surface: 621.548	Hydrophilic surface: 95.4

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.