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MMsINC code: MMs01915868

Type: Neutral
Formula: C₂₅H₂₇ClN₃+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(\N=C(/C)\c2ccc(cc2)-c2ccccc2)CC1

InChI:

InChI=1/C25H26ClN3/c1-20(22-9-11-24(12-10-22)23-5-3-2-4-6-23)27-29-17-15-28(16-18-29)19-21-7-13-25(26)14-8-21/h2-14H,15-19H2,1H3/p+1/b27-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.032 kcal/mol

Physical Properties
Molecular Weight: 404.965 g/mol	logS: -6.5157	SlogP: 4.3981	Reactive groups: 0

Topological Properties
Globularity: 0.090215	Sterimol/B1: 2.31704	Sterimol/B2: 3.35677	Sterimol/B3: 5.31255
Sterimol/B4: 10.063	Sterimol/L: 19.6546

Surface and Volume Properties
Accessible surface: 724.434	Positive charged surface: 446.94	Negative charged surface: 273.077	Volume: 418
Hydrophobic surface: 700.534	Hydrophilic surface: 23.9

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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Ions/Tautomers related molecules

MMs01915869
IBS-ZINC05030220