MMsINC Database Search


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

MMsINC code: MMs00658657

Type: Neutral
Formula: C₁₈H₁₆ClIN₂O₂

SMILES:

Ic1ccc(NC(=O)C2CC(=O)N(C2)c2cccc(Cl)c2C)cc1

InChI:

InChI=1/C18H16ClIN2O2/c1-11-15(19)3-2-4-16(11)22-10-12(9-17(22)23)18(24)21-14-7-5-13(20)6-8-14/h2-8,12H,9-10H2,1H3,(H,21,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5314 kcal/mol

Physical Properties
Molecular Weight: 454.695 g/mol	logS: -5.15093	SlogP: 4.24462	Reactive groups: 0

Topological Properties
Globularity: 0.0746085	Sterimol/B1: 2.26275	Sterimol/B2: 2.96016	Sterimol/B3: 4.91065
Sterimol/B4: 5.81423	Sterimol/L: 19.1004

Surface and Volume Properties
Accessible surface: 610.413	Positive charged surface: 270.417	Negative charged surface: 339.996	Volume: 336.25
Hydrophobic surface: 541.453	Hydrophilic surface: 68.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.