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MMsINC code: MMs01172316

Type: Ionized
Formula: C₂₂H₃₁N₂O₂+

SMILES:

o1c(ccc1C)CN(C(=O)C[NH2+]C1CCCCC1)CCc1ccccc1

InChI:

InChI=1/C22H30N2O2/c1-18-12-13-21(26-18)17-24(15-14-19-8-4-2-5-9-19)22(25)16-23-20-10-6-3-7-11-20/h2,4-5,8-9,12-13,20,23H,3,6-7,10-11,14-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5069 kcal/mol

Physical Properties
Molecular Weight: 355.502 g/mol	logS: -4.53304	SlogP: 3.32179	Reactive groups: 0

Topological Properties
Globularity: 0.046471	Sterimol/B1: 2.31336	Sterimol/B2: 2.7546	Sterimol/B3: 3.81478
Sterimol/B4: 9.83311	Sterimol/L: 18.6649

Surface and Volume Properties
Accessible surface: 671.413	Positive charged surface: 462.783	Negative charged surface: 208.63	Volume: 381.25
Hydrophobic surface: 618.771	Hydrophilic surface: 52.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01172315
COMGENEX-ZINC04978623