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MMsINC code: MMs01865334

Type: Neutral
Formula: C₂₂H₂₂Cl₂N₃O+

SMILES:

Clc1cc(ccc1Cl)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C22H21Cl2N3O/c1-14-5-8-19(15(2)10-14)25-21(28)13-26-12-20(27-9-3-4-22(26)27)16-6-7-17(23)18(24)11-16/h5-8,10-12H,3-4,9,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.548 kcal/mol

Physical Properties
Molecular Weight: 415.344 g/mol	logS: -6.46477	SlogP: 5.48391	Reactive groups: 0

Topological Properties
Globularity: 0.119293	Sterimol/B1: 2.15909	Sterimol/B2: 5.26586	Sterimol/B3: 6.38526
Sterimol/B4: 6.72715	Sterimol/L: 18.9122

Surface and Volume Properties
Accessible surface: 696.057	Positive charged surface: 395.935	Negative charged surface: 300.121	Volume: 384
Hydrophobic surface: 632.16	Hydrophilic surface: 63.897

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

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Ions/Tautomers related molecules: no related molecules available.