MMsINC Database Search


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MMsINC code: MMs02577599

Type: Neutral
Formula: C₂₄H₂₄ClNO₃

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(OCCCOc3ccc(cc3)C)cc2)cc1

InChI:

InChI=1/C24H24ClNO3/c1-17-4-9-21(10-5-17)28-14-3-15-29-22-11-6-19(7-12-22)24(27)26-23-13-8-20(25)16-18(23)2/h4-13,16H,3,14-15H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.067 kcal/mol

Physical Properties
Molecular Weight: 409.913 g/mol	logS: -6.82042	SlogP: 6.05704	Reactive groups: 0

Topological Properties
Globularity: 0.00811934	Sterimol/B1: 2.56366	Sterimol/B2: 2.67069	Sterimol/B3: 3.23389
Sterimol/B4: 8.00415	Sterimol/L: 24.8206

Surface and Volume Properties
Accessible surface: 740.515	Positive charged surface: 411.997	Negative charged surface: 328.517	Volume: 396.75
Hydrophobic surface: 699.66	Hydrophilic surface: 40.855

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.