MMsINC Database Search


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

MMsINC code: MMs01666409

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)C([NH+](C)C)CNC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H26N2O2/c1-14-6-7-17(12-15(14)2)20(23)21-13-19(22(3)4)16-8-10-18(24-5)11-9-16/h6-12,19H,13H2,1-5H3,(H,21,23)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5326 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -4.17063	SlogP: 2.02314	Reactive groups: 0

Topological Properties
Globularity: 0.0583883	Sterimol/B1: 3.03276	Sterimol/B2: 3.6371	Sterimol/B3: 3.65505
Sterimol/B4: 6.19018	Sterimol/L: 19.6378

Surface and Volume Properties
Accessible surface: 628.453	Positive charged surface: 464.235	Negative charged surface: 164.218	Volume: 352.375
Hydrophobic surface: 557.291	Hydrophilic surface: 71.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01666408
ENAMINE-ZINC06509971