MMsINC Database Search


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MMsINC code: MMs01854851

Type: Neutral
Formula: C₂₄H₂₄ClN₄+

SMILES:

Clc1ccc(cc1)Cc1c(C)c(c2[n+](c3c([nH]2)cccc3)c1NCCCC)C#N

InChI:

InChI=1/C24H23ClN4/c1-3-4-13-27-23-19(14-17-9-11-18(25)12-10-17)16(2)20(15-26)24-28-21-7-5-6-8-22(21)29(23)24/h5-12H,3-4,13-14H2,1-2H3,(H,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.321 kcal/mol

Physical Properties
Molecular Weight: 403.937 g/mol	logS: -7.91237	SlogP: 5.54287	Reactive groups: 0

Topological Properties
Globularity: 0.216954	Sterimol/B1: 2.55565	Sterimol/B2: 3.0483	Sterimol/B3: 6.55355
Sterimol/B4: 9.38499	Sterimol/L: 15.0887

Surface and Volume Properties
Accessible surface: 654.168	Positive charged surface: 370.527	Negative charged surface: 283.64	Volume: 393.125
Hydrophobic surface: 512.516	Hydrophilic surface: 141.652

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.