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MMsINC code: MMs00787145

Type: Ionized
Formula: C₂₅H₂₆ClN₂O+

SMILES:

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

InChI:

InChI=1/C25H25ClN2O/c1-19-12-13-22(18-23(19)26)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)=104.661 kcal/mol

Physical Properties
Molecular Weight: 405.949 g/mol	logS: -5.87792	SlogP: 3.87422	Reactive groups: 0

Topological Properties
Globularity: 0.101988	Sterimol/B1: 4.38667	Sterimol/B2: 4.60683	Sterimol/B3: 5.6053
Sterimol/B4: 6.31186	Sterimol/L: 17.8869

Surface and Volume Properties
Accessible surface: 694.055	Positive charged surface: 403.752	Negative charged surface: 290.303	Volume: 409.25
Hydrophobic surface: 651.912	Hydrophilic surface: 42.143

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:

MMs00787144
CHEMBRIDGE-ZINC04802696