MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03378289

Type: Neutral
Formula: C₁₉H₂₄NO₃+

SMILES:

O(C)c1cc2c(cc1O)C([N+](CC2)(C)C)Cc1ccc(O)cc1

InChI:

InChI=1/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.346 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -2.46567	SlogP: 3.11814	Reactive groups: 0

Topological Properties
Globularity: 0.0874816	Sterimol/B1: 3.07498	Sterimol/B2: 3.37512	Sterimol/B3: 4.06281
Sterimol/B4: 6.75208	Sterimol/L: 17.0241

Surface and Volume Properties
Accessible surface: 537.261	Positive charged surface: 402.422	Negative charged surface: 134.838	Volume: 310.625
Hydrophobic surface: 397.251	Hydrophilic surface: 140.01

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.