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MMsINC code: MMs02471246

Type: Ionized
Formula: C₂₁H₂₈N₂O₂+2

SMILES:

Oc1c(cc(cc1C[NH+](C)C)C(=O)\C=C/c1ccccc1)C[NH+](C)C

InChI:

InChI=1/C21H26N2O2/c1-22(2)14-18-12-17(13-19(21(18)25)15-23(3)4)20(24)11-10-16-8-6-5-7-9-16/h5-13,25H,14-15H2,1-4H3/p+2/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1846 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -3.29568	SlogP: 1.1101	Reactive groups: 1

Topological Properties
Globularity: 0.0967203	Sterimol/B1: 2.30956	Sterimol/B2: 3.30792	Sterimol/B3: 4.54826
Sterimol/B4: 11.0264	Sterimol/L: 16.2064

Surface and Volume Properties
Accessible surface: 658.582	Positive charged surface: 521.106	Negative charged surface: 137.475	Volume: 365.375
Hydrophobic surface: 511.199	Hydrophilic surface: 147.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs02471245
NCID-ZINC05539548