MMsINC Database Search


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

MMsINC code: MMs00873722

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H23ClN2O2/c1-16-21(22(25-28-16)19-9-5-6-10-20(19)24)23(27)26-13-11-18(12-14-26)15-17-7-3-2-4-8-17/h2-10,18H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3616 kcal/mol

Physical Properties
Molecular Weight: 394.902 g/mol	logS: -6.28576	SlogP: 5.39829	Reactive groups: 0

Topological Properties
Globularity: 0.252898	Sterimol/B1: 1.969	Sterimol/B2: 3.46374	Sterimol/B3: 6.16972
Sterimol/B4: 9.89168	Sterimol/L: 13.9573

Surface and Volume Properties
Accessible surface: 628.364	Positive charged surface: 345.28	Negative charged surface: 283.085	Volume: 375.125
Hydrophobic surface: 587.556	Hydrophilic surface: 40.808

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.