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MMsINC code: MMs03060249

Type: Ionized
Formula: C₁₉H₂₃Cl₂N₂O+

SMILES:

Clc1c(cccc1Cl)C([NH+]1CCNCC1)c1cc(OCC)ccc1

InChI:

InChI=1/C19H22Cl2N2O/c1-2-24-15-6-3-5-14(13-15)19(23-11-9-22-10-12-23)16-7-4-8-17(20)18(16)21/h3-8,13,19,22H,2,9-12H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.497 kcal/mol

Physical Properties
Molecular Weight: 366.312 g/mol	logS: -4.76179	SlogP: 3.0651	Reactive groups: 0

Topological Properties
Globularity: 0.165831	Sterimol/B1: 3.52972	Sterimol/B2: 5.5029	Sterimol/B3: 6.11101
Sterimol/B4: 7.59162	Sterimol/L: 15.4132

Surface and Volume Properties
Accessible surface: 617.498	Positive charged surface: 389.176	Negative charged surface: 228.322	Volume: 350
Hydrophobic surface: 549.639	Hydrophilic surface: 67.859

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:

MMs03060248
PUBCHEM-ZINC03729233