MMsINC Database Search


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

MMsINC code: MMs02048041

Type: Ionized
Formula: C₁₉H₂₇N₂O₃+

SMILES:

O(C)c1c2c(NC(C)=C(C[NH+]3CCCCC3C)C2=O)c(OC)cc1

InChI:

InChI=1/C19H26N2O3/c1-12-7-5-6-10-21(12)11-14-13(2)20-18-16(24-4)9-8-15(23-3)17(18)19(14)22/h8-9,12H,5-7,10-11H2,1-4H3,(H,20,22)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0141 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -3.27903	SlogP: 2.0433	Reactive groups: 1

Topological Properties
Globularity: 0.117739	Sterimol/B1: 2.00546	Sterimol/B2: 3.85123	Sterimol/B3: 5.11573
Sterimol/B4: 10.0048	Sterimol/L: 15.2681

Surface and Volume Properties
Accessible surface: 597.89	Positive charged surface: 497.05	Negative charged surface: 100.84	Volume: 339.75
Hydrophobic surface: 545.595	Hydrophilic surface: 52.295

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

search links for this molecule:

Parent related molecule:

MMs02048040
IFLAB-ZINC04368404