MMsINC Database Search


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

MMsINC code: MMs00628717

Type: Neutral
Formula: C₂₀H₂₄ClNO₂

SMILES:

Clc1cc(C)c(OC(C(=O)NC(CCc2ccccc2)C)C)cc1

InChI:

InChI=1/C20H24ClNO2/c1-14-13-18(21)11-12-19(14)24-16(3)20(23)22-15(2)9-10-17-7-5-4-6-8-17/h4-8,11-13,15-16H,9-10H2,1-3H3,(H,22,23)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0527 kcal/mol

Physical Properties
Molecular Weight: 345.87 g/mol	logS: -5.18815	SlogP: 4.55319	Reactive groups: 0

Topological Properties
Globularity: 0.061765	Sterimol/B1: 2.15644	Sterimol/B2: 3.47033	Sterimol/B3: 5.78866
Sterimol/B4: 6.12659	Sterimol/L: 19.5477

Surface and Volume Properties
Accessible surface: 637.558	Positive charged surface: 353.94	Negative charged surface: 283.618	Volume: 346.625
Hydrophobic surface: 568.373	Hydrophilic surface: 69.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.