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MMsINC code: MMs03057495

Type: Ionized
Formula: C₂₂H₂₅ClN₂O+2

SMILES:

Clc1cc(C([NH+]2CC[NH2+]CC2)c2c3c(ccc2)cccc3)c(OC)cc1

InChI:

InChI=1/C22H23ClN2O/c1-26-21-10-9-17(23)15-20(21)22(25-13-11-24-12-14-25)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,15,22,24H,11-14H2,1H3/p+2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.444 kcal/mol

Physical Properties
Molecular Weight: 368.908 g/mol	logS: -5.55378	SlogP: 2.1486	Reactive groups: 0

Topological Properties
Globularity: 0.481255	Sterimol/B1: 2.81104	Sterimol/B2: 2.89702	Sterimol/B3: 8.26119
Sterimol/B4: 9.10751	Sterimol/L: 12.3681

Surface and Volume Properties
Accessible surface: 611.455	Positive charged surface: 411.345	Negative charged surface: 194.007	Volume: 369.75
Hydrophobic surface: 544.522	Hydrophilic surface: 66.933

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

MMs03057494
PUBCHEM-ZINC03724523