MMsINC Database Search


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MMsINC code: MMs01082050

Type: Neutral
Formula: C₂₅H₂₆ClNO₂

SMILES:

Clc1cc(C)c(OCCCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1

InChI:

InChI=1/C25H26ClNO2/c1-20-17-23(26)14-15-24(20)29-16-8-13-25(28)27(18-21-9-4-2-5-10-21)19-22-11-6-3-7-12-22/h2-7,9-12,14-15,17H,8,13,16,18-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0145 kcal/mol

Physical Properties
Molecular Weight: 407.941 g/mol	logS: -6.01609	SlogP: 6.56922	Reactive groups: 0

Topological Properties
Globularity: 0.0694639	Sterimol/B1: 2.10314	Sterimol/B2: 4.94921	Sterimol/B3: 5.65465
Sterimol/B4: 9.07821	Sterimol/L: 18.2803

Surface and Volume Properties
Accessible surface: 725.476	Positive charged surface: 398.397	Negative charged surface: 327.079	Volume: 408.375
Hydrophobic surface: 690.945	Hydrophilic surface: 34.531

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.