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MMsINC code: MMs00565589

Type: Ionized
Formula: C₂₂H₂₉N₄O+

SMILES:

O(C)c1cc(ccc1)CNc1cc2nc(n(c2cc1)C)C[NH+]1CCCCC1

InChI:

InChI=1/C22H28N4O/c1-25-21-10-9-18(23-15-17-7-6-8-19(13-17)27-2)14-20(21)24-22(25)16-26-11-4-3-5-12-26/h6-10,13-14,23H,3-5,11-12,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3241 kcal/mol

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -3.74636	SlogP: 3.6548	Reactive groups: 0

Topological Properties
Globularity: 0.0471857	Sterimol/B1: 2.18262	Sterimol/B2: 4.27097	Sterimol/B3: 4.37814
Sterimol/B4: 8.15633	Sterimol/L: 21.0637

Surface and Volume Properties
Accessible surface: 685.125	Positive charged surface: 532.243	Negative charged surface: 152.882	Volume: 382.375
Hydrophobic surface: 622.236	Hydrophilic surface: 62.889

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00565588
CHEMBLOCK-ZINC04625752