MMsINC Database Search


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

MMsINC code: MMs02156833

Type: Neutral
Formula: C₁₈H₂₁Cl₂N₃O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1NC(=O)N(C)C1CCCCC1

InChI:

InChI=1/C18H21Cl2N3O2/c1-11-16(21-18(24)23(2)12-7-4-3-5-8-12)17(22-25-11)15-13(19)9-6-10-14(15)20/h6,9-10,12H,3-5,7-8H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.466 kcal/mol

Physical Properties
Molecular Weight: 382.291 g/mol	logS: -5.61684	SlogP: 5.75322	Reactive groups: 0

Topological Properties
Globularity: 0.129193	Sterimol/B1: 1.992	Sterimol/B2: 3.97685	Sterimol/B3: 4.55257
Sterimol/B4: 9.1207	Sterimol/L: 13.9744

Surface and Volume Properties
Accessible surface: 569.946	Positive charged surface: 329.476	Negative charged surface: 240.47	Volume: 337.875
Hydrophobic surface: 537.642	Hydrophilic surface: 32.304

Pharmacophoric Properties
Hydrogen bond donors: 1	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.