MMsINC Database Search


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MMsINC code: MMs02222498

Type: Neutral
Formula: C₂₄H₂₆N₂O₂+2

SMILES:

O=C(C[n+]1ccc(cc1)C)c1ccc(cc1)CCC(=O)C[n+]1ccc(cc1)C

InChI:

InChI=1/C24H26N2O2/c1-19-9-13-25(14-10-19)17-23(27)8-5-21-3-6-22(7-4-21)24(28)18-26-15-11-20(2)12-16-26/h3-4,6-7,9-16H,5,8,17-18H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.924 kcal/mol

Physical Properties
Molecular Weight: 374.484 g/mol	logS: -3.69757	SlogP: 3.49601	Reactive groups: 1

Topological Properties
Globularity: 0.0247313	Sterimol/B1: 3.10078	Sterimol/B2: 3.58594	Sterimol/B3: 4.11215
Sterimol/B4: 4.38798	Sterimol/L: 24.7426

Surface and Volume Properties
Accessible surface: 716.557	Positive charged surface: 491.574	Negative charged surface: 224.983	Volume: 387
Hydrophobic surface: 603.655	Hydrophilic surface: 112.902

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.