MMsINC Database Search


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MMsINC code: MMs00942845

Type: Neutral
Formula: C₂₄H₂₁ClN₂O₃

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(cc2)-c2oc3c(n2)cc(cc3)CC)cc1

InChI:

InChI=1/C24H21ClN2O3/c1-3-16-4-10-22-20(13-16)27-24(30-22)17-5-8-19(9-6-17)26-23(28)14-29-21-11-7-18(25)12-15(21)2/h4-13H,3,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.038 kcal/mol

Physical Properties
Molecular Weight: 420.896 g/mol	logS: -8.63126	SlogP: 6.03649	Reactive groups: 0

Topological Properties
Globularity: 0.00929102	Sterimol/B1: 2.32693	Sterimol/B2: 3.72171	Sterimol/B3: 3.92172
Sterimol/B4: 5.37489	Sterimol/L: 25.5915

Surface and Volume Properties
Accessible surface: 733.581	Positive charged surface: 414.655	Negative charged surface: 318.926	Volume: 394.75
Hydrophobic surface: 624.679	Hydrophilic surface: 108.902

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.