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MMsINC code: MMs00534806

Type: Ionized
Formula: C₂₂H₃₃N₂O₃+

SMILES:

Oc1ccc2n(CCCC)c(C)c(c2c1C[NH+]1CCCCC1)C(OCC)=O

InChI:

InChI=1/C22H32N2O3/c1-4-6-14-24-16(3)20(22(26)27-5-2)21-17(19(25)11-10-18(21)24)15-23-12-8-7-9-13-23/h10-11,25H,4-9,12-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8401 kcal/mol

Physical Properties
Molecular Weight: 373.517 g/mol	logS: -3.87458	SlogP: 3.73372	Reactive groups: 0

Topological Properties
Globularity: 0.0987672	Sterimol/B1: 3.03351	Sterimol/B2: 4.75092	Sterimol/B3: 5.8643
Sterimol/B4: 6.45055	Sterimol/L: 17.3754

Surface and Volume Properties
Accessible surface: 651.944	Positive charged surface: 497.893	Negative charged surface: 151.489	Volume: 389.5
Hydrophobic surface: 545.362	Hydrophilic surface: 106.582

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:

MMs00534805
CHEMBLOCK-ZINC02994065