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MMsINC code: MMs00865961

Type: Neutral
Formula: C₂₃H₂₃ClN₅+

SMILES:

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

InChI:

InChI=1/C23H22ClN5/c1-27-10-12-28(13-11-27)22-21-20(17-6-3-2-4-7-17)15-29(23(21)26-16-25-22)19-9-5-8-18(24)14-19/h2-9,14-16H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.892 kcal/mol

Physical Properties
Molecular Weight: 404.925 g/mol	logS: -6.95425	SlogP: 3.0756	Reactive groups: 0

Topological Properties
Globularity: 0.061966	Sterimol/B1: 3.38303	Sterimol/B2: 4.11948	Sterimol/B3: 5.50992
Sterimol/B4: 6.21639	Sterimol/L: 17.6551

Surface and Volume Properties
Accessible surface: 642.743	Positive charged surface: 427.339	Negative charged surface: 212.236	Volume: 394.5
Hydrophobic surface: 534.479	Hydrophilic surface: 108.264

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

MMs00865962
CHEMDIV-ZINC01447717