MMsINC Database Search


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MMsINC code: MMs00160881

Type: Neutral
Formula: C₂₁H₂₅N₂O₄+

SMILES:

O(CC(O)C[n+]1c2cc(C)c(cc2n(c1)C)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H25N2O4/c1-14-9-19-20(10-15(14)2)23(13-22(19)3)11-17(24)12-27-18-7-5-16(6-8-18)21(25)26-4/h5-10,13,17,24H,11-12H2,1-4H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.302 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -4.53996	SlogP: 2.93474	Reactive groups: 0

Topological Properties
Globularity: 0.0384107	Sterimol/B1: 3.36944	Sterimol/B2: 3.90691	Sterimol/B3: 4.06933
Sterimol/B4: 7.63654	Sterimol/L: 20.8409

Surface and Volume Properties
Accessible surface: 680.106	Positive charged surface: 494.322	Negative charged surface: 185.784	Volume: 366
Hydrophobic surface: 550.33	Hydrophilic surface: 129.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.