MMsINC Database Search


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

MMsINC code: MMs00916192

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₃

SMILES:

Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCC)cc1

InChI:

InChI=1/C18H18ClN3O3/c1-2-11-20-16(23)18(25)14-5-3-4-6-15(14)21-17(24)22(18)13-9-7-12(19)8-10-13/h3-10,25H,2,11H2,1H3,(H,20,23)(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5986 kcal/mol

Physical Properties
Molecular Weight: 359.813 g/mol	logS: -4.55772	SlogP: 3.3749	Reactive groups: 0

Topological Properties
Globularity: 0.213162	Sterimol/B1: 2.1464	Sterimol/B2: 4.00766	Sterimol/B3: 4.1627
Sterimol/B4: 9.92307	Sterimol/L: 15.5131

Surface and Volume Properties
Accessible surface: 581.208	Positive charged surface: 309.711	Negative charged surface: 271.497	Volume: 326.125
Hydrophobic surface: 450.406	Hydrophilic surface: 130.802

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.