MMsINC Database Search


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

MMsINC code: MMs00555500

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)CCNC1CC(=O)N(C1=O)c1ccc(Cl)cc1

InChI:

InChI=1/C18H16Cl2N2O2/c19-13-3-1-12(2-4-13)9-10-21-16-11-17(23)22(18(16)24)15-7-5-14(20)6-8-15/h1-8,16,21H,9-11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6842 kcal/mol

Physical Properties
Molecular Weight: 363.244 g/mol	logS: -4.96394	SlogP: 3.45757	Reactive groups: 0

Topological Properties
Globularity: 0.0481331	Sterimol/B1: 2.95993	Sterimol/B2: 3.48362	Sterimol/B3: 3.88767
Sterimol/B4: 6.5754	Sterimol/L: 18.8713

Surface and Volume Properties
Accessible surface: 616.101	Positive charged surface: 280.028	Negative charged surface: 336.073	Volume: 322.375
Hydrophobic surface: 530.977	Hydrophilic surface: 85.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.