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MMsINC code: MMs03058059

Type: Ionized
Formula: C₂₂H₃₁N₂O₃+

SMILES:

O(CC)c1cc(ccc1OCC)C([NH+]1CCNCC1)c1ccc(OC)cc1

InChI:

InChI=1/C22H30N2O3/c1-4-26-20-11-8-18(16-21(20)27-5-2)22(24-14-12-23-13-15-24)17-6-9-19(25-3)10-7-17/h6-11,16,22-23H,4-5,12-15H2,1-3H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.735 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -3.72118	SlogP: 2.1656	Reactive groups: 0

Topological Properties
Globularity: 0.277603	Sterimol/B1: 2.52283	Sterimol/B2: 5.77118	Sterimol/B3: 7.71847
Sterimol/B4: 8.67927	Sterimol/L: 15.4523

Surface and Volume Properties
Accessible surface: 707.307	Positive charged surface: 568.747	Negative charged surface: 138.56	Volume: 391.25
Hydrophobic surface: 604.879	Hydrophilic surface: 102.428

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

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Parent related molecule:

MMs03058058
PUBCHEM-ZINC03725761