MMsINC Database Search


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

MMsINC code: MMs00310300

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)N(CC=C)CC=C

InChI:

InChI=1/C17H16Cl2N2O2/c1-4-9-21(10-5-2)17(22)14-11(3)23-20-16(14)15-12(18)7-6-8-13(15)19/h4-8H,1-2,9-10H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.991 kcal/mol

Physical Properties
Molecular Weight: 351.233 g/mol	logS: -5.24098	SlogP: 4.77102	Reactive groups: 0

Topological Properties
Globularity: 0.300769	Sterimol/B1: 2.76431	Sterimol/B2: 3.54076	Sterimol/B3: 5.90953
Sterimol/B4: 8.59659	Sterimol/L: 12.8581

Surface and Volume Properties
Accessible surface: 542.937	Positive charged surface: 238.796	Negative charged surface: 304.14	Volume: 318.625
Hydrophobic surface: 413.448	Hydrophilic surface: 129.489

Pharmacophoric Properties
Hydrogen bond donors: 0	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.