MMsINC Database Search


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MMsINC code: MMs01799810

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₃O₂+

SMILES:

Clc1cc(ccc1Cl)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccccc1OC

InChI:

InChI=1/C21H19Cl2N3O2/c1-28-19-6-3-2-5-17(19)24-20(27)13-25-12-18(26-10-4-7-21(25)26)14-8-9-15(22)16(23)11-14/h2-3,5-6,8-9,11-12H,4,7,10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.538 kcal/mol

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

Topological Properties
Globularity: 0.0769725	Sterimol/B1: 2.94349	Sterimol/B2: 5.05146	Sterimol/B3: 5.18752
Sterimol/B4: 5.96789	Sterimol/L: 18.9769

Surface and Volume Properties
Accessible surface: 679.684	Positive charged surface: 414.56	Negative charged surface: 265.124	Volume: 376.125
Hydrophobic surface: 607.618	Hydrophilic surface: 72.066

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.