MMsINC Database Search


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MMsINC code: MMs03385963

Type: Neutral
Formula: C₂₅H₂₆ClN₂O+

SMILES:

Clc1ccc(OCc2[n+](c3c([nH]2)cccc3)Cc2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C25H25ClN2O/c1-25(2,3)19-10-8-18(9-11-19)16-28-23-7-5-4-6-22(23)27-24(28)17-29-21-14-12-20(26)13-15-21/h4-15H,16-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.72 kcal/mol

Physical Properties
Molecular Weight: 405.949 g/mol	logS: -7.84607	SlogP: 6.5664	Reactive groups: 0

Topological Properties
Globularity: 0.110345	Sterimol/B1: 3.69346	Sterimol/B2: 3.88728	Sterimol/B3: 4.36944
Sterimol/B4: 11.2132	Sterimol/L: 16.3472

Surface and Volume Properties
Accessible surface: 694.829	Positive charged surface: 390.131	Negative charged surface: 304.698	Volume: 405.375
Hydrophobic surface: 583.323	Hydrophilic surface: 111.506

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.