MMsINC Database Search


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

MMsINC code: MMs00628629

Type: Neutral
Formula: C₁₅H₁₈Cl₂N₂O

SMILES:

Clc1cc(NC(=O)NCCC=2CCCCC=2)ccc1Cl

InChI:

InChI=1/C15H18Cl2N2O/c16-13-7-6-12(10-14(13)17)19-15(20)18-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0031 kcal/mol

Physical Properties
Molecular Weight: 313.228 g/mol	logS: -4.86412	SlogP: 5.0054	Reactive groups: 0

Topological Properties
Globularity: 0.0413696	Sterimol/B1: 3.17489	Sterimol/B2: 3.32804	Sterimol/B3: 3.85784
Sterimol/B4: 4.71454	Sterimol/L: 18.1424

Surface and Volume Properties
Accessible surface: 557.854	Positive charged surface: 318.459	Negative charged surface: 239.395	Volume: 288
Hydrophobic surface: 480.904	Hydrophilic surface: 76.95

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.