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MMsINC code: MMs01531576

Type: Ionized
Formula: C₂₀H₁₉Cl₂N₂O+

SMILES:

Clc1cc(C([NH+]2CCCC2)c2ccc(Cl)cc2)c(O)c2ncccc12

InChI:

InChI=1/C20H18Cl2N2O/c21-14-7-5-13(6-8-14)19(24-10-1-2-11-24)16-12-17(22)15-4-3-9-23-18(15)20(16)25/h3-9,12,19,25H,1-2,10-11H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9112 kcal/mol

Physical Properties
Molecular Weight: 374.291 g/mol	logS: -5.24739	SlogP: 4.1108	Reactive groups: 0

Topological Properties
Globularity: 0.210716	Sterimol/B1: 4.01359	Sterimol/B2: 5.4997	Sterimol/B3: 5.9139
Sterimol/B4: 7.56165	Sterimol/L: 14.0685

Surface and Volume Properties
Accessible surface: 595.428	Positive charged surface: 334.576	Negative charged surface: 255.008	Volume: 345.125
Hydrophobic surface: 536.695	Hydrophilic surface: 58.733

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

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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Parent related molecule:

MMs01531575
ENAMINE-ZINC04139967