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MMsINC code: MMs02445818

Type: Ionized
Formula: C₂₂H₃₄N₂O₂+2

SMILES:

O(C)c1ccc(cc1)C[NH2+]CCCCCC[NH2+]Cc1ccc(OC)cc1

InChI:

InChI=1/C22H32N2O2/c1-25-21-11-7-19(8-12-21)17-23-15-5-3-4-6-16-24-18-20-9-13-22(26-2)14-10-20/h7-14,23-24H,3-6,15-18H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.114 kcal/mol

Physical Properties
Molecular Weight: 358.526 g/mol	logS: -3.51928	SlogP: 2.624	Reactive groups: 0

Topological Properties
Globularity: 0.02559	Sterimol/B1: 2.50527	Sterimol/B2: 2.6587	Sterimol/B3: 4.69824
Sterimol/B4: 5.03111	Sterimol/L: 27.3225

Surface and Volume Properties
Accessible surface: 773.354	Positive charged surface: 611.755	Negative charged surface: 161.599	Volume: 395.25
Hydrophobic surface: 690.41	Hydrophilic surface: 82.944

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02445817
NCID-ZINC05179388