MMsINC Database Search


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MMsINC code: MMs01860034

Type: Neutral
Formula: C₂₃H₂₅N₂O₂+

SMILES:

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

InChI:

InChI=1/C23H25N2O2/c1-3-27-20-12-10-19(11-13-20)22(26)16-24-15-21(25-14-4-5-23(24)25)18-8-6-17(2)7-9-18/h6-13,15H,3-5,14,16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.023 kcal/mol

Physical Properties
Molecular Weight: 361.465 g/mol	logS: -5.31613	SlogP: 4.51159	Reactive groups: 0

Topological Properties
Globularity: 0.0345761	Sterimol/B1: 2.78192	Sterimol/B2: 4.06203	Sterimol/B3: 4.55868
Sterimol/B4: 7.28875	Sterimol/L: 21.3354

Surface and Volume Properties
Accessible surface: 671.611	Positive charged surface: 456.97	Negative charged surface: 214.641	Volume: 370.75
Hydrophobic surface: 582.889	Hydrophilic surface: 88.722

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