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MMsINC code: MMs02628446

Type: Ionized
Formula: C₂₀H₂₁N₂O₂+

SMILES:

Oc1c2ncccc2ccc1C([NH+]1CCCC1)c1cc(O)ccc1

InChI:

InChI=1/C20H20N2O2/c23-16-7-3-5-15(13-16)19(22-11-1-2-12-22)17-9-8-14-6-4-10-21-18(14)20(17)24/h3-10,13,19,23-24H,1-2,11-12H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8338 kcal/mol

Physical Properties
Molecular Weight: 321.4 g/mol	logS: -3.41686	SlogP: 2.5096	Reactive groups: 0

Topological Properties
Globularity: 0.209169	Sterimol/B1: 2.6585	Sterimol/B2: 3.64892	Sterimol/B3: 5.56145
Sterimol/B4: 8.82362	Sterimol/L: 14.0559

Surface and Volume Properties
Accessible surface: 562.804	Positive charged surface: 388.836	Negative charged surface: 169.096	Volume: 323.5
Hydrophobic surface: 454.108	Hydrophilic surface: 108.696

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02628445
PUBCHEM-ZINC00038242