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MMsINC code: MMs03540077

Type: Ionized
Formula: C₂₂H₂₅N₃O+2

SMILES:

Oc1cc2c3c4c(ccc3[nH]c2cc1)cc[n+](c4)CC[NH+]1CCCCC1

InChI:

InChI=1/C22H23N3O/c26-17-5-7-20-18(14-17)22-19-15-25(13-12-24-9-2-1-3-10-24)11-8-16(19)4-6-21(22)23-20/h4-8,11,14-15,26H,1-3,9-10,12-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2538 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.27652	SlogP: 2.8026	Reactive groups: 0

Topological Properties
Globularity: 0.0463593	Sterimol/B1: 2.78545	Sterimol/B2: 3.33552	Sterimol/B3: 3.58565
Sterimol/B4: 9.80591	Sterimol/L: 16.7321

Surface and Volume Properties
Accessible surface: 623.984	Positive charged surface: 434.682	Negative charged surface: 165.957	Volume: 353
Hydrophobic surface: 503.241	Hydrophilic surface: 120.743

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

MMs03540076
PUBCHEM-ZINC06093911