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MMsINC code: MMs03063520

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(CC)c1ccccc1C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C21H24N2O2/c1-3-24-14-9-10-18-17(13-14)15-11-12-22-20(21(15)23-18)16-7-5-6-8-19(16)25-4-2/h5-10,13,20,22-23H,3-4,11-12H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.332 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.25076	SlogP: 3.26967	Reactive groups: 0

Topological Properties
Globularity: 0.0829315	Sterimol/B1: 3.94935	Sterimol/B2: 4.1998	Sterimol/B3: 4.76824
Sterimol/B4: 5.4061	Sterimol/L: 18.7297

Surface and Volume Properties
Accessible surface: 636.054	Positive charged surface: 458.75	Negative charged surface: 171.276	Volume: 347.375
Hydrophobic surface: 533.013	Hydrophilic surface: 103.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03063519
PUBCHEM-ZINC03735400