MMsINC Database Search


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

MMsINC code: MMs00671504

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1cc(C)c(OCC(=O)Nc2cc(C)c(NC(=O)c3ccccc3)cc2)cc1

InChI:

InChI=1/C23H21ClN2O3/c1-15-13-19(9-10-20(15)26-23(28)17-6-4-3-5-7-17)25-22(27)14-29-21-11-8-18(24)12-16(21)2/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.038 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.45691	SlogP: 5.22664	Reactive groups: 0

Topological Properties
Globularity: 0.0108092	Sterimol/B1: 2.15404	Sterimol/B2: 2.26104	Sterimol/B3: 3.68037
Sterimol/B4: 8.09805	Sterimol/L: 23.5737

Surface and Volume Properties
Accessible surface: 705.767	Positive charged surface: 376.606	Negative charged surface: 329.16	Volume: 384
Hydrophobic surface: 626.606	Hydrophilic surface: 79.161

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.