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MMsINC code: MMs02099163

Type: Ionized
Formula: C₂₂H₂₃N₄+

SMILES:

[NH+]1(CCN(CC1)c1cc2nc([nH]c2cc1)-c1c2c(ccc1)cccc2)C

InChI:

InChI=1/C22H22N4/c1-25-11-13-26(14-12-25)17-9-10-20-21(15-17)24-22(23-20)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,15H,11-14H2,1H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.784 kcal/mol

Physical Properties
Molecular Weight: 343.454 g/mol	logS: -6.31787	SlogP: 2.7178	Reactive groups: 0

Topological Properties
Globularity: 0.0469014	Sterimol/B1: 2.43807	Sterimol/B2: 3.72229	Sterimol/B3: 4.82344
Sterimol/B4: 6.5017	Sterimol/L: 18.2739

Surface and Volume Properties
Accessible surface: 612.012	Positive charged surface: 431.358	Negative charged surface: 171.116	Volume: 352.75
Hydrophobic surface: 524.146	Hydrophilic surface: 87.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02099161
KEYORGANICS-ZINC01390248