MMsINC Database Search


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MMsINC code: MMs02621289

Type: Neutral
Formula: C₁₉H₂₆NO₃+

SMILES:

O1c2c3C4(C1CC(O)C=C4)CC[N+](Cc3ccc2OC)(CC)C

InChI:

InChI=1/C19H26NO3/c1-4-20(2)10-9-19-8-7-14(21)11-16(19)23-18-15(22-3)6-5-13(12-20)17(18)19/h5-8,14,16,21H,4,9-12H2,1-3H3/q+1/t14-,16-,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.684 kcal/mol

Physical Properties
Molecular Weight: 316.421 g/mol	logS: -2.49141	SlogP: 2.6514	Reactive groups: 0

Topological Properties
Globularity: 0.163694	Sterimol/B1: 2.50506	Sterimol/B2: 3.17294	Sterimol/B3: 4.46596
Sterimol/B4: 8.75677	Sterimol/L: 13.1457

Surface and Volume Properties
Accessible surface: 513.436	Positive charged surface: 404.476	Negative charged surface: 108.96	Volume: 310.875
Hydrophobic surface: 389.184	Hydrophilic surface: 124.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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.