MMsINC Database Search


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

MMsINC code: MMs01829245

Type: Neutral
Formula: C₁₅H₁₆Cl₂N₂O₂

SMILES:

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

InChI:

InChI=1/C15H16Cl2N2O2/c1-3-4-8-18-15(20)12-9(2)21-19-14(12)13-10(16)6-5-7-11(13)17/h5-7H,3-4,8H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5683 kcal/mol

Physical Properties
Molecular Weight: 327.211 g/mol	logS: -5.39871	SlogP: 4.48672	Reactive groups: 0

Topological Properties
Globularity: 0.140365	Sterimol/B1: 4.199	Sterimol/B2: 4.78531	Sterimol/B3: 5.25323
Sterimol/B4: 7.65459	Sterimol/L: 13.1255

Surface and Volume Properties
Accessible surface: 553.078	Positive charged surface: 286.764	Negative charged surface: 266.314	Volume: 290.625
Hydrophobic surface: 486.248	Hydrophilic surface: 66.83

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.