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MMsINC code: MMs03058563

Type: Ionized
Formula: C₂₀H₂₅Cl₂N₂+

SMILES:

Clc1cc(Cl)ccc1C([NH+]1CCNCC1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H24Cl2N2/c1-14(2)15-3-5-16(6-4-15)20(24-11-9-23-10-12-24)18-8-7-17(21)13-19(18)22/h3-8,13-14,20,23H,9-12H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9889 kcal/mol

Physical Properties
Molecular Weight: 364.34 g/mol	logS: -5.88856	SlogP: 3.7898	Reactive groups: 0

Topological Properties
Globularity: 0.142519	Sterimol/B1: 3.59456	Sterimol/B2: 4.46054	Sterimol/B3: 5.37215
Sterimol/B4: 9.22035	Sterimol/L: 14.5275

Surface and Volume Properties
Accessible surface: 621.45	Positive charged surface: 386.595	Negative charged surface: 234.855	Volume: 362.625
Hydrophobic surface: 544.569	Hydrophilic surface: 76.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03058562
PUBCHEM-ZINC03726500