MMsINC Database Search


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

MMsINC code: MMs01455307

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1CN1C(=O)C2(NC1=O)CCC(CC2)C

InChI:

InChI=1/C16H18Cl2N2O2/c1-10-4-6-16(7-5-10)14(21)20(15(22)19-16)9-11-2-3-12(17)8-13(11)18/h2-3,8,10H,4-7,9H2,1H3,(H,19,22)/t10-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5627 kcal/mol

Physical Properties
Molecular Weight: 341.238 g/mol	logS: -5.25733	SlogP: 4.2605	Reactive groups: 0

Topological Properties
Globularity: 0.119793	Sterimol/B1: 2.93222	Sterimol/B2: 3.54551	Sterimol/B3: 4.10908
Sterimol/B4: 6.36358	Sterimol/L: 14.9029

Surface and Volume Properties
Accessible surface: 527.179	Positive charged surface: 292.824	Negative charged surface: 234.354	Volume: 300.375
Hydrophobic surface: 430.518	Hydrophilic surface: 96.661

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.