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MMsINC code: MMs03699677

Type: Ionized
Formula: C₂₂H₃₃N₄O+

SMILES:

O(C)c1c(cc(cc1C)CC[NH+]1CCN(CC1)c1ncccc1NCC)C

InChI:

InChI=1/C22H32N4O/c1-5-23-20-7-6-9-24-22(20)26-13-11-25(12-14-26)10-8-19-15-17(2)21(27-4)18(3)16-19/h6-7,9,15-16,23H,5,8,10-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.714 kcal/mol

Physical Properties
Molecular Weight: 369.533 g/mol	logS: -2.71211	SlogP: 2.08641	Reactive groups: 0

Topological Properties
Globularity: 0.0282322	Sterimol/B1: 2.47583	Sterimol/B2: 3.08764	Sterimol/B3: 3.74768
Sterimol/B4: 8.50574	Sterimol/L: 20.5804

Surface and Volume Properties
Accessible surface: 702.318	Positive charged surface: 553.235	Negative charged surface: 149.084	Volume: 399.375
Hydrophobic surface: 625.943	Hydrophilic surface: 76.375

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:

MMs03699676
PUBCHEM-ZINC06385429