MMsINC Database Search


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

ENAMINE-ZINC05937767

MMsINC code: MMs01646779

Type: Neutral
Formula: C₂₃H₂₅N₂O₃+

SMILES:

O(c1ccccc1NC(=O)C[NH2+]C(C)c1ccccc1OC)c1ccccc1

InChI:

InChI=1/C23H24N2O3/c1-17(19-12-6-8-14-21(19)27-2)24-16-23(26)25-20-13-7-9-15-22(20)28-18-10-4-3-5-11-18/h3-15,17,24H,16H2,1-2H3,(H,25,26)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2702 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -5.25772	SlogP: 3.8461	Reactive groups: 0

Topological Properties
Globularity: 0.0857727	Sterimol/B1: 2.52071	Sterimol/B2: 3.17106	Sterimol/B3: 5.79167
Sterimol/B4: 8.92024	Sterimol/L: 16.8863

Surface and Volume Properties
Accessible surface: 676.361	Positive charged surface: 440.63	Negative charged surface: 235.732	Volume: 385.875
Hydrophobic surface: 620.487	Hydrophilic surface: 55.874

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:

Ions/Tautomers related molecules

MMs01646780
ENAMINE-ZINC05937767