MMsINC Database Search


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

MMsINC code: MMs00060106

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O

SMILES:

Clc1cccc(Cl)c1C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H18Cl2N2O/c19-15-7-4-8-16(20)17(15)18(23)22-11-9-21(10-12-22)13-14-5-2-1-3-6-14/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1722 kcal/mol

Physical Properties
Molecular Weight: 349.261 g/mol	logS: -4.70823	SlogP: 4.2178	Reactive groups: 0

Topological Properties
Globularity: 0.119372	Sterimol/B1: 2.69122	Sterimol/B2: 4.19044	Sterimol/B3: 5.23962
Sterimol/B4: 7.10166	Sterimol/L: 14.3705

Surface and Volume Properties
Accessible surface: 564.101	Positive charged surface: 297.388	Negative charged surface: 266.713	Volume: 322.125
Hydrophobic surface: 532.735	Hydrophilic surface: 31.366

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

MMs00060107
ASINEX-ZINC00030124