MMsINC Database Search


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MMsINC code: MMs02717268

Type: Neutral
Formula: C₂₂H₂₄ClN₂O+

SMILES:

Clc1ccc(cc1)-c1n(c2[n+](c1)CCCCC2)-c1ccc(OCC)cc1

InChI:

InChI=1/C22H24ClN2O/c1-2-26-20-13-11-19(12-14-20)25-21(17-7-9-18(23)10-8-17)16-24-15-5-3-4-6-22(24)25/h7-14,16H,2-6,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.493 kcal/mol

Physical Properties
Molecular Weight: 367.9 g/mol	logS: -5.70465	SlogP: 5.47667	Reactive groups: 0

Topological Properties
Globularity: 0.0680543	Sterimol/B1: 2.86682	Sterimol/B2: 3.60585	Sterimol/B3: 3.96008
Sterimol/B4: 10.5222	Sterimol/L: 15.5772

Surface and Volume Properties
Accessible surface: 628.033	Positive charged surface: 406.903	Negative charged surface: 221.131	Volume: 362.25
Hydrophobic surface: 566.427	Hydrophilic surface: 61.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.