MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01060144

Type: Neutral
Formula: C₂₆H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)Nc2cc(ccc2C)C)c(C)c1C

InChI:

InChI=1/C26H25ClN2O/c1-16-5-6-17(2)24(13-16)28-26(30)21-9-12-25-23(14-21)18(3)19(4)29(25)15-20-7-10-22(27)11-8-20/h5-14H,15H2,1-4H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.746 kcal/mol

Physical Properties
Molecular Weight: 416.952 g/mol	logS: -7.14922	SlogP: 7.09538	Reactive groups: 0

Topological Properties
Globularity: 0.0803534	Sterimol/B1: 3.68576	Sterimol/B2: 4.25138	Sterimol/B3: 5.93595
Sterimol/B4: 7.04939	Sterimol/L: 18.3326

Surface and Volume Properties
Accessible surface: 711.216	Positive charged surface: 372.559	Negative charged surface: 332.978	Volume: 415.375
Hydrophobic surface: 667.363	Hydrophilic surface: 43.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.