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MMsINC code: MMs03041965

Type: Ionized
Formula: C₂₂H₂₉N₂O₃+

SMILES:

O(C)c1c(cccc1OC)-c1[nH]c2c(cc(OCC)cc2)c1CCCC[NH3+]

InChI:

InChI=1/C22H28N2O3/c1-4-27-15-11-12-19-18(14-15)16(8-5-6-13-23)21(24-19)17-9-7-10-20(25-2)22(17)26-3/h7,9-12,14,24H,4-6,8,13,23H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4223 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -4.65385	SlogP: 3.81537	Reactive groups: 0

Topological Properties
Globularity: 0.0850452	Sterimol/B1: 3.6485	Sterimol/B2: 4.31539	Sterimol/B3: 4.48674
Sterimol/B4: 8.84058	Sterimol/L: 18.3711

Surface and Volume Properties
Accessible surface: 700.644	Positive charged surface: 555.14	Negative charged surface: 140.649	Volume: 382.5
Hydrophobic surface: 561.048	Hydrophilic surface: 139.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03041964
PUBCHEM-ZINC03687341