MMsINC Database Search


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MMsINC code: MMs01855751

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₃O₂+

SMILES:

Clc1cc(ccc1Cl)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H19Cl2N3O2/c1-28-16-7-5-15(6-8-16)24-20(27)13-25-12-19(26-10-2-3-21(25)26)14-4-9-17(22)18(23)11-14/h4-9,11-12H,2-3,10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.695 kcal/mol

Physical Properties
Molecular Weight: 417.316 g/mol	logS: -5.88076	SlogP: 4.87567	Reactive groups: 0

Topological Properties
Globularity: 0.0752131	Sterimol/B1: 2.59672	Sterimol/B2: 4.70989	Sterimol/B3: 5.69451
Sterimol/B4: 6.62437	Sterimol/L: 19.9088

Surface and Volume Properties
Accessible surface: 683.208	Positive charged surface: 410.576	Negative charged surface: 272.632	Volume: 374.875
Hydrophobic surface: 602.274	Hydrophilic surface: 80.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.