MMsINC Database Search


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MMsINC code: MMs01810008

Type: Neutral
Formula: C₂₂H₂₃N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)C[n+]1cc(n2CCCc12)-c1ccc(cc1)C

InChI:

InChI=1/C22H23N2O2/c1-17-9-11-19(12-10-17)20-14-23(21-8-5-13-24(20)21)15-22(25)26-16-18-6-3-2-4-7-18/h2-4,6-7,9-12,14H,5,8,13,15-16H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.982 kcal/mol

Physical Properties
Molecular Weight: 347.438 g/mol	logS: -5.01536	SlogP: 4.23979	Reactive groups: 1

Topological Properties
Globularity: 0.0251686	Sterimol/B1: 2.62535	Sterimol/B2: 2.69002	Sterimol/B3: 3.87626
Sterimol/B4: 8.53762	Sterimol/L: 20.4097

Surface and Volume Properties
Accessible surface: 659.022	Positive charged surface: 433.19	Negative charged surface: 225.831	Volume: 354.5
Hydrophobic surface: 585.147	Hydrophilic surface: 73.875

Pharmacophoric Properties
Hydrogen bond donors: 0	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.