MMsINC Database Search


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

MMsINC code: MMs01662782

Type: Neutral
Formula: C₂₄H₂₃ClN₂O₃

SMILES:

Clc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccc(cc2)C(C)C)cc1OC

InChI:

InChI=1/C24H23ClN2O3/c1-15(2)16-8-10-17(11-9-16)23(28)26-18-12-13-21(22(14-18)30-3)27-24(29)19-6-4-5-7-20(19)25/h4-15H,1-3H3,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.094 kcal/mol

Physical Properties
Molecular Weight: 422.912 g/mol	logS: -7.61389	SlogP: 5.9766	Reactive groups: 0

Topological Properties
Globularity: 0.0159064	Sterimol/B1: 2.19736	Sterimol/B2: 4.89745	Sterimol/B3: 5.16717
Sterimol/B4: 6.41388	Sterimol/L: 22.5884

Surface and Volume Properties
Accessible surface: 722.515	Positive charged surface: 427.551	Negative charged surface: 294.964	Volume: 400.25
Hydrophobic surface: 612.899	Hydrophilic surface: 109.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.