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MMsINC code: MMs00870120

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]CCc1ccccc1

InChI:

InChI=1/C23H24N2O/c26-19(16-24-15-14-18-8-2-1-3-9-18)17-25-22-12-6-4-10-20(22)21-11-5-7-13-23(21)25/h1-13,19,24,26H,14-17H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2105 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -4.78485	SlogP: 3.22787	Reactive groups: 0

Topological Properties
Globularity: 0.0300739	Sterimol/B1: 3.14631	Sterimol/B2: 3.56435	Sterimol/B3: 5.72142
Sterimol/B4: 6.1797	Sterimol/L: 19.0609

Surface and Volume Properties
Accessible surface: 647.991	Positive charged surface: 400.012	Negative charged surface: 238.102	Volume: 364.125
Hydrophobic surface: 598.263	Hydrophilic surface: 49.728

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

MMs00870119
CHEMDIV-ZINC02057086