MMsINC Database Search


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MMsINC code: MMs03013355

Type: Neutral
Formula: C₂₅H₂₂ClNO₂

SMILES:

Clc1ccc(OCC(=O)c2c3c(n(CC)c2-c2ccccc2)cccc3)cc1C

InChI:

InChI=1/C25H22ClNO2/c1-3-27-22-12-8-7-11-20(22)24(25(27)18-9-5-4-6-10-18)23(28)16-29-19-13-14-21(26)17(2)15-19/h4-15H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.637 kcal/mol

Physical Properties
Molecular Weight: 403.909 g/mol	logS: -7.33557	SlogP: 6.81812	Reactive groups: 0

Topological Properties
Globularity: 0.0296371	Sterimol/B1: 2.01196	Sterimol/B2: 4.43243	Sterimol/B3: 6.21071
Sterimol/B4: 7.52011	Sterimol/L: 17.8688

Surface and Volume Properties
Accessible surface: 671.326	Positive charged surface: 350.252	Negative charged surface: 316.11	Volume: 391.125
Hydrophobic surface: 619.872	Hydrophilic surface: 51.454

Pharmacophoric Properties
Hydrogen bond donors: 0	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.