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MMsINC code: MMs01840626

Type: Ionized
Formula: C₂₅H₂₆ClN₂O+

SMILES:

Clc1cc(ccc1C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C25H25ClN2O/c1-19-12-13-22(23(26)18-19)25(29)28-16-14-27(15-17-28)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.332 kcal/mol

Physical Properties
Molecular Weight: 405.949 g/mol	logS: -6.19137	SlogP: 3.87422	Reactive groups: 0

Topological Properties
Globularity: 0.0989176	Sterimol/B1: 4.14286	Sterimol/B2: 4.52502	Sterimol/B3: 5.5621
Sterimol/B4: 6.31084	Sterimol/L: 17.9558

Surface and Volume Properties
Accessible surface: 679.53	Positive charged surface: 399.1	Negative charged surface: 280.43	Volume: 411.5
Hydrophobic surface: 638.39	Hydrophilic surface: 41.14

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

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:

MMs01840625
IBS-ZINC02351913