MMsINC Database Search


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MMsINC code: MMs01279637

Type: Neutral
Formula: C₂₁H₂₇N₂O₃+

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C21H26N2O3/c1-23(2)19(16-8-6-5-7-9-16)15-22-21(24)13-11-17-10-12-18(25-3)14-20(17)26-4/h5-14,19H,15H2,1-4H3,(H,22,24)/p+1/b13-11+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8622 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -3.77899	SlogP: 1.8145	Reactive groups: 0

Topological Properties
Globularity: 0.0494426	Sterimol/B1: 2.51518	Sterimol/B2: 4.78188	Sterimol/B3: 5.47124
Sterimol/B4: 5.48184	Sterimol/L: 20.7547

Surface and Volume Properties
Accessible surface: 676.896	Positive charged surface: 514.696	Negative charged surface: 162.201	Volume: 374.75
Hydrophobic surface: 577.409	Hydrophilic surface: 99.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01279638
ENAMINE-ZINC02656976