MMsINC Database Search


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

MMsINC code: MMs00714547

Type: Neutral
Formula: C₁₈H₂₁Cl₂N₃O₃

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C18H21Cl2N3O3/c1-12-15(17(22-26-12)16-13(19)4-2-5-14(16)20)18(24)21-6-3-7-23-8-10-25-11-9-23/h2,4-5H,3,6-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3543 kcal/mol

Physical Properties
Molecular Weight: 398.29 g/mol	logS: -4.74565	SlogP: 3.40892	Reactive groups: 0

Topological Properties
Globularity: 0.101006	Sterimol/B1: 2.22923	Sterimol/B2: 4.4439	Sterimol/B3: 5.04854
Sterimol/B4: 10.3252	Sterimol/L: 15.517

Surface and Volume Properties
Accessible surface: 648.368	Positive charged surface: 394.755	Negative charged surface: 253.613	Volume: 353.375
Hydrophobic surface: 589.196	Hydrophilic surface: 59.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00714548
CHEMBRIDGE-ZINC02739293