MMsINC Database Search


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MMsINC code: MMs01865845

Type: Neutral
Formula: C₂₃H₂₆N₃O+

SMILES:

O=C(Nc1cccc(C)c1C)C[n+]1cc(n2CCCc12)-c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O/c1-16-9-11-19(12-10-16)21-14-25(23-8-5-13-26(21)23)15-22(27)24-20-7-4-6-17(2)18(20)3/h4,6-7,9-12,14H,5,8,13,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.232 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -5.47011	SlogP: 4.48553	Reactive groups: 0

Topological Properties
Globularity: 0.0739252	Sterimol/B1: 2.46358	Sterimol/B2: 4.12811	Sterimol/B3: 4.63596
Sterimol/B4: 8.82953	Sterimol/L: 19.4842

Surface and Volume Properties
Accessible surface: 660.893	Positive charged surface: 443.237	Negative charged surface: 217.656	Volume: 374.5
Hydrophobic surface: 597.923	Hydrophilic surface: 62.97

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.