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MMsINC code: MMs01854510

Type: Neutral
Formula: C₂₂H₂₄N₃O+

SMILES:

O=C(Nc1cc(C)c(cc1)C)C[n+]1cc(n2CCCc12)-c1ccccc1

InChI:

InChI=1/C22H23N3O/c1-16-10-11-19(13-17(16)2)23-21(26)15-24-14-20(18-7-4-3-5-8-18)25-12-6-9-22(24)25/h3-5,7-8,10-11,13-14H,6,9,12,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.84 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -5.30964	SlogP: 4.17711	Reactive groups: 0

Topological Properties
Globularity: 0.0746549	Sterimol/B1: 2.40773	Sterimol/B2: 3.79495	Sterimol/B3: 5.90357
Sterimol/B4: 7.35388	Sterimol/L: 18.0008

Surface and Volume Properties
Accessible surface: 646.59	Positive charged surface: 433.089	Negative charged surface: 213.502	Volume: 356.5
Hydrophobic surface: 576.211	Hydrophilic surface: 70.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.