MMsINC Database Search


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

MMsINC code: MMs03027810

Type: Ionized
Formula: C₁₉H₂₇N₂O₃+

SMILES:

Oc1cc2c(CCCC23CC(=O)N(CCCC[NH+](C)C)C3=O)cc1

InChI:

InChI=1/C19H26N2O3/c1-20(2)10-3-4-11-21-17(23)13-19(18(21)24)9-5-6-14-7-8-15(22)12-16(14)19/h7-8,12,22H,3-6,9-11,13H2,1-2H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.828 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -2.78308	SlogP: 0.64987	Reactive groups: 0

Topological Properties
Globularity: 0.0860578	Sterimol/B1: 3.89898	Sterimol/B2: 3.92877	Sterimol/B3: 4.3234
Sterimol/B4: 6.24236	Sterimol/L: 16.2066

Surface and Volume Properties
Accessible surface: 598.368	Positive charged surface: 454.273	Negative charged surface: 144.095	Volume: 336.5
Hydrophobic surface: 432.585	Hydrophilic surface: 165.783

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:

MMs03027809
PUBCHEM-ZINC03631744