MMsINC Database Search


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

MMsINC code: MMs01698856

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)C3(NC2=O)CCCC3)c(cc1)C

InChI:

InChI=1/C16H18ClN3O3/c1-10-4-5-11(17)8-12(10)18-13(21)9-20-14(22)16(19-15(20)23)6-2-3-7-16/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,21)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.127 kcal/mol

Physical Properties
Molecular Weight: 335.791 g/mol	logS: -3.8816	SlogP: 2.45152	Reactive groups: 0

Topological Properties
Globularity: 0.0833789	Sterimol/B1: 2.05922	Sterimol/B2: 3.01356	Sterimol/B3: 5.62247
Sterimol/B4: 7.71932	Sterimol/L: 15.6993

Surface and Volume Properties
Accessible surface: 563.613	Positive charged surface: 323.055	Negative charged surface: 240.558	Volume: 297.625
Hydrophobic surface: 443.068	Hydrophilic surface: 120.545

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.