MMsINC Database Search


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MMsINC code: MMs01805628

Type: Neutral
Formula: C₂₄H₂₇N₂O₂+

SMILES:

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

InChI:

InChI=1/C24H27N2O2/c1-4-28-21-13-11-20(12-14-21)24(27)18(3)26-16-22(25-15-5-6-23(25)26)19-9-7-17(2)8-10-19/h7-14,16,18H,4-6,15H2,1-3H3/q+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.115 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -5.64334	SlogP: 4.90169	Reactive groups: 0

Topological Properties
Globularity: 0.0421231	Sterimol/B1: 2.80567	Sterimol/B2: 4.351	Sterimol/B3: 4.99438
Sterimol/B4: 6.55203	Sterimol/L: 21.2673

Surface and Volume Properties
Accessible surface: 691.885	Positive charged surface: 459.961	Negative charged surface: 231.925	Volume: 387.75
Hydrophobic surface: 598.559	Hydrophilic surface: 93.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.