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MMsINC code: MMs03018916

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

O(C)c1ccc(cc1)C([NH+]1CCN(CC1)CCO)CCc1ccccc1

InChI:

InChI=1/C22H30N2O2/c1-26-21-10-8-20(9-11-21)22(12-7-19-5-3-2-4-6-19)24-15-13-23(14-16-24)17-18-25/h2-6,8-11,22,25H,7,12-18H2,1H3/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7974 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -3.15765	SlogP: 1.65737	Reactive groups: 0

Topological Properties
Globularity: 0.149404	Sterimol/B1: 2.2778	Sterimol/B2: 3.70789	Sterimol/B3: 4.4427
Sterimol/B4: 13.1716	Sterimol/L: 15.4293

Surface and Volume Properties
Accessible surface: 661.6	Positive charged surface: 490.986	Negative charged surface: 170.614	Volume: 384.125
Hydrophobic surface: 603.253	Hydrophilic surface: 58.347

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03018915
PUBCHEM-ZINC03601090