MMsINC Database Search


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

MMsINC code: MMs02530065

Type: Neutral
Formula: C₂₃H₂₈ClN₃O₃

SMILES:

Clc1cc(NC(=O)CC)ccc1N1CCN(CC1)C(=O)c1ccc(OCCC)cc1

InChI:

InChI=1/C23H28ClN3O3/c1-3-15-30-19-8-5-17(6-9-19)23(29)27-13-11-26(12-14-27)21-10-7-18(16-20(21)24)25-22(28)4-2/h5-10,16H,3-4,11-15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.628 kcal/mol

Physical Properties
Molecular Weight: 429.948 g/mol	logS: -5.02048	SlogP: 4.4397	Reactive groups: 0

Topological Properties
Globularity: 0.0606105	Sterimol/B1: 2.39699	Sterimol/B2: 4.13319	Sterimol/B3: 5.83402
Sterimol/B4: 9.21288	Sterimol/L: 20.7426

Surface and Volume Properties
Accessible surface: 747.598	Positive charged surface: 491.866	Negative charged surface: 255.732	Volume: 410.5
Hydrophobic surface: 611.052	Hydrophilic surface: 136.546

Pharmacophoric Properties
Hydrogen bond donors: 1	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.