MMsINC Database Search


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

MMsINC code: MMs02596646

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(OCC(=O)NCc3ccccc3)cc2)cc1

InChI:

InChI=1/C23H21ClN2O3/c1-16-13-19(24)9-12-21(16)26-23(28)18-7-10-20(11-8-18)29-15-22(27)25-14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.313 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.24048	SlogP: 4.86232	Reactive groups: 0

Topological Properties
Globularity: 0.0207694	Sterimol/B1: 2.13631	Sterimol/B2: 2.87868	Sterimol/B3: 4.58906
Sterimol/B4: 8.17448	Sterimol/L: 23.2414

Surface and Volume Properties
Accessible surface: 721.975	Positive charged surface: 383.373	Negative charged surface: 338.602	Volume: 384.75
Hydrophobic surface: 627.702	Hydrophilic surface: 94.273

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.