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MMsINC code: MMs00268845

Type: Ionized
Formula: C₂₃H₃₃N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+](CCCC)CCCC

InChI:

InChI=1/C23H32N2O/c1-3-5-15-24(16-6-4-2)17-19(26)18-25-22-13-9-7-11-20(22)21-12-8-10-14-23(21)25/h7-14,19,26H,3-6,15-18H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1686 kcal/mol

Physical Properties
Molecular Weight: 353.53 g/mol	logS: -5.17483	SlogP: 3.9069	Reactive groups: 0

Topological Properties
Globularity: 0.0611179	Sterimol/B1: 2.30259	Sterimol/B2: 3.05085	Sterimol/B3: 4.04343
Sterimol/B4: 10.2036	Sterimol/L: 16.12

Surface and Volume Properties
Accessible surface: 693.919	Positive charged surface: 475.459	Negative charged surface: 208.438	Volume: 393.625
Hydrophobic surface: 616.095	Hydrophilic surface: 77.824

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

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Parent related molecule:

MMs00268844
ASINEX-ZINC02318350