MMsINC Database Search


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MMsINC code: MMs00446995

Type: Neutral
Formula: C₁₉H₂₀NO₃+

SMILES:

O1c2c3-c4cc(O)ccc4CC4[N+](CCc(c34)cc2OC1)(C)C

InChI:

InChI=1/C19H19NO3/c1-20(2)6-5-12-8-16-19(23-10-22-16)18-14-9-13(21)4-3-11(14)7-15(20)17(12)18/h3-4,8-9,15H,5-7,10H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.567 kcal/mol

Physical Properties
Molecular Weight: 310.373 g/mol	logS: -3.51322	SlogP: 3.11304	Reactive groups: 0

Topological Properties
Globularity: 0.0899929	Sterimol/B1: 2.10076	Sterimol/B2: 4.75809	Sterimol/B3: 5.19123
Sterimol/B4: 6.1153	Sterimol/L: 12.7418

Surface and Volume Properties
Accessible surface: 496.651	Positive charged surface: 376.879	Negative charged surface: 111.581	Volume: 293.25
Hydrophobic surface: 364.341	Hydrophilic surface: 132.31

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: no related molecules available.