MMsINC Database Search


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

MMsINC code: MMs01924856

Type: Neutral
Formula: C₂₂H₂₂Cl₂N₃O+

SMILES:

Clc1cc(ccc1Cl)-c1n2CCCc2[n+](c1)CC(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C22H21Cl2N3O/c1-14-5-3-6-15(2)22(14)25-20(28)13-26-12-19(27-10-4-7-21(26)27)16-8-9-17(23)18(24)11-16/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.255 kcal/mol

Physical Properties
Molecular Weight: 415.344 g/mol	logS: -6.15132	SlogP: 5.48391	Reactive groups: 0

Topological Properties
Globularity: 0.0845722	Sterimol/B1: 2.53378	Sterimol/B2: 3.50441	Sterimol/B3: 4.46919
Sterimol/B4: 8.43051	Sterimol/L: 18.2362

Surface and Volume Properties
Accessible surface: 670.769	Positive charged surface: 379.983	Negative charged surface: 290.786	Volume: 384
Hydrophobic surface: 612.75	Hydrophilic surface: 58.019

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.