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MMsINC code: MMs02209156

Type: Neutral
Formula: C₂₃H₂₃ClN₅+

SMILES:

Clc1ccc(cc1)C([NH+](C)C)c1nnnn1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H22ClN5/c1-28(2)22(19-13-15-20(24)16-14-19)23-25-26-27-29(23)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21-22H,1-2H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4656 kcal/mol

Physical Properties
Molecular Weight: 404.925 g/mol	logS: -4.94634	SlogP: 3.3891	Reactive groups: 0

Topological Properties
Globularity: 0.258183	Sterimol/B1: 3.32174	Sterimol/B2: 3.54794	Sterimol/B3: 5.92452
Sterimol/B4: 8.10932	Sterimol/L: 13.7326

Surface and Volume Properties
Accessible surface: 620.151	Positive charged surface: 367.498	Negative charged surface: 219.773	Volume: 400
Hydrophobic surface: 551.989	Hydrophilic surface: 68.162

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

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

MMs02209157
NANOSIN-ZINC04661785