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MMsINC code: MMs00900285

Type: Neutral
Formula: C₂₄H₂₅ClN₅+

SMILES:

Clc1cc(-n2cc(c3c2ncnc3N2CC[NH+](CC2)CC)-c2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.651 kcal/mol

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

Topological Properties
Globularity: 0.063644	Sterimol/B1: 2.27082	Sterimol/B2: 5.22895	Sterimol/B3: 5.68858
Sterimol/B4: 6.05225	Sterimol/L: 18.7754

Surface and Volume Properties
Accessible surface: 675.866	Positive charged surface: 433.062	Negative charged surface: 239.636	Volume: 409.75
Hydrophobic surface: 566.371	Hydrophilic surface: 109.495

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

MMs00900286
CHEMDIV-ZINC02974858