MMsINC Database Search


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MMsINC code: MMs00829314

Type: Ionized
Formula: C₁₈H₁₉Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.671 kcal/mol

Physical Properties
Molecular Weight: 350.269 g/mol	logS: -4.68384	SlogP: 2.8007	Reactive groups: 0

Topological Properties
Globularity: 0.0846479	Sterimol/B1: 3.59115	Sterimol/B2: 3.61469	Sterimol/B3: 4.13597
Sterimol/B4: 4.44478	Sterimol/L: 18.4161

Surface and Volume Properties
Accessible surface: 577.922	Positive charged surface: 311.012	Negative charged surface: 266.911	Volume: 327.25
Hydrophobic surface: 529.256	Hydrophilic surface: 48.666

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

Parent related molecule:

MMs00829313
CHEMDIV-ZINC00029568