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MMsINC code: MMs02651077

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(CC)c1cc(ccc1OC)C[NH+]1CCc2c([nH]c3c2cccc3)C1

InChI:

InChI=1/C21H24N2O2/c1-3-25-21-12-15(8-9-20(21)24-2)13-23-11-10-17-16-6-4-5-7-18(16)22-19(17)14-23/h4-9,12,22H,3,10-11,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5048 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.0545	SlogP: 3.24917	Reactive groups: 0

Topological Properties
Globularity: 0.153519	Sterimol/B1: 2.53954	Sterimol/B2: 2.72064	Sterimol/B3: 6.15322
Sterimol/B4: 8.13824	Sterimol/L: 17.0793

Surface and Volume Properties
Accessible surface: 638.202	Positive charged surface: 477.95	Negative charged surface: 155.529	Volume: 348.375
Hydrophobic surface: 556.29	Hydrophilic surface: 81.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs02651076
PUBCHEM-ZINC00293151