MMsINC Database Search


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MMsINC code: MMs01866056

Type: Neutral
Formula: C₂₄H₂₄ClN₄+

SMILES:

Clc1ccccc1Cc1c(C)c(c2[n+](c3c([nH]2)cccc3)c1NCC(C)C)C#N

InChI:

InChI=1/C24H23ClN4/c1-15(2)14-27-23-18(12-17-8-4-5-9-20(17)25)16(3)19(13-26)24-28-21-10-6-7-11-22(21)29(23)24/h4-11,15H,12,14H2,1-3H3,(H,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.405 kcal/mol

Physical Properties
Molecular Weight: 403.937 g/mol	logS: -7.59892	SlogP: 5.39877	Reactive groups: 0

Topological Properties
Globularity: 0.201091	Sterimol/B1: 2.78625	Sterimol/B2: 5.2394	Sterimol/B3: 6.66236
Sterimol/B4: 7.00214	Sterimol/L: 15.0728

Surface and Volume Properties
Accessible surface: 618.859	Positive charged surface: 353.203	Negative charged surface: 265.656	Volume: 391.625
Hydrophobic surface: 472.829	Hydrophilic surface: 146.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.