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MMsINC code: MMs01958377

Type: Ionized
Formula: C₂₂H₃₁N₂O+

SMILES:

O(CC[NH+]1CCCCC1c1cccnc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C22H30N2O/c1-17(2)20-10-9-18(3)15-22(20)25-14-13-24-12-5-4-8-21(24)19-7-6-11-23-16-19/h6-7,9-11,15-17,21H,4-5,8,12-14H2,1-3H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8576 kcal/mol

Physical Properties
Molecular Weight: 339.503 g/mol	logS: -4.2375	SlogP: 3.79782	Reactive groups: 0

Topological Properties
Globularity: 0.153476	Sterimol/B1: 2.93297	Sterimol/B2: 2.98174	Sterimol/B3: 4.65432
Sterimol/B4: 9.12237	Sterimol/L: 13.3895

Surface and Volume Properties
Accessible surface: 616.293	Positive charged surface: 461.348	Negative charged surface: 154.945	Volume: 373.75
Hydrophobic surface: 558.154	Hydrophilic surface: 58.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01958376
IBS-ZINC06624331