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MMsINC code: MMs02339728

Type: Ionized
Formula: C₂₁H₂₉N₂O₄+

SMILES:

O(C)c1cc(CC2[NH+](CCc3c2cc(OC)c(OC)c3)C)c(N)cc1OC

InChI:

InChI=1/C21H28N2O4/c1-23-7-6-13-9-18(24-2)20(26-4)11-15(13)17(23)8-14-10-19(25-3)21(27-5)12-16(14)22/h9-12,17H,6-8,22H2,1-5H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.807 kcal/mol

Physical Properties
Molecular Weight: 373.473 g/mol	logS: -3.16758	SlogP: 1.75324	Reactive groups: 0

Topological Properties
Globularity: 0.207972	Sterimol/B1: 2.12229	Sterimol/B2: 3.51886	Sterimol/B3: 5.58377
Sterimol/B4: 10.9747	Sterimol/L: 14.3645

Surface and Volume Properties
Accessible surface: 610.832	Positive charged surface: 527.422	Negative charged surface: 83.4101	Volume: 381.25
Hydrophobic surface: 503.199	Hydrophilic surface: 107.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02339727
NCID-ZINC01713151