MMsINC Database Search


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

MMsINC code: MMs01540058

Type: Neutral
Formula: C₁₈H₂₃Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1CNC(=O)CN1C(=O)C(NC1=O)(CCC)CCC

InChI:

InChI=1/C18H23Cl2N3O3/c1-3-7-18(8-4-2)16(25)23(17(26)22-18)11-15(24)21-10-12-5-6-13(19)9-14(12)20/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4361 kcal/mol

Physical Properties
Molecular Weight: 400.306 g/mol	logS: -5.53194	SlogP: 3.7668	Reactive groups: 0

Topological Properties
Globularity: 0.06757	Sterimol/B1: 2.52423	Sterimol/B2: 3.17004	Sterimol/B3: 5.18874
Sterimol/B4: 8.97159	Sterimol/L: 18.8956

Surface and Volume Properties
Accessible surface: 655.791	Positive charged surface: 359.44	Negative charged surface: 296.351	Volume: 360
Hydrophobic surface: 492.171	Hydrophilic surface: 163.62

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.