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MMsINC code: MMs00865904

Type: Neutral
Formula: C₂₄H₂₅ClN₅+

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3N2CC[NH+](CC2)CC)-c2ccccc2)cc1

InChI:

InChI=1/C24H24ClN5/c1-2-28-12-14-29(15-13-28)23-22-21(18-6-4-3-5-7-18)16-30(24(22)27-17-26-23)20-10-8-19(25)9-11-20/h3-11,16-17H,2,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.452 kcal/mol

Physical Properties
Molecular Weight: 418.952 g/mol	logS: -7.28146	SlogP: 3.4657	Reactive groups: 0

Topological Properties
Globularity: 0.0636611	Sterimol/B1: 2.24053	Sterimol/B2: 5.26863	Sterimol/B3: 5.64921
Sterimol/B4: 6.07475	Sterimol/L: 19.936

Surface and Volume Properties
Accessible surface: 668.44	Positive charged surface: 430.048	Negative charged surface: 235.86	Volume: 410.625
Hydrophobic surface: 559.63	Hydrophilic surface: 108.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00865905
CHEMDIV-ZINC01447605