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MMsINC code: MMs02536344

Type: Ionized
Formula: C₂₂H₃₂N₂O₂+2

SMILES:

O(C)c1cc(OC)ccc1CC([NH+]1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C22H30N2O2/c1-18(15-20-9-10-21(25-2)16-22(20)26-3)24-13-11-23(12-14-24)17-19-7-5-4-6-8-19/h4-10,16,18H,11-15,17H2,1-3H3/p+2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.394 kcal/mol

Physical Properties
Molecular Weight: 356.51 g/mol	logS: -3.51162	SlogP: 0.88477	Reactive groups: 0

Topological Properties
Globularity: 0.0745597	Sterimol/B1: 2.47775	Sterimol/B2: 3.619	Sterimol/B3: 5.85785
Sterimol/B4: 6.21843	Sterimol/L: 19.7835

Surface and Volume Properties
Accessible surface: 672.875	Positive charged surface: 527.023	Negative charged surface: 145.852	Volume: 388.5
Hydrophobic surface: 611.174	Hydrophilic surface: 61.701

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

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Parent related molecule:

MMs02536343
NIH-ZINC04986972