MMsINC Database Search


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

MMsINC code: MMs01559533

Type: Neutral
Formula: C₂₁H₂₃N₂O₃+

SMILES:

O(C)c1ccc(cc1)\C=C\c1[nH+]c2cc(ccc2n1CC)C(OCC)=O

InChI:

InChI=1/C21H22N2O3/c1-4-23-19-12-9-16(21(24)26-5-2)14-18(19)22-20(23)13-8-15-6-10-17(25-3)11-7-15/h6-14H,4-5H2,1-3H3/p+1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1217 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -4.83983	SlogP: 4.0974	Reactive groups: 0

Topological Properties
Globularity: 0.0144825	Sterimol/B1: 2.10342	Sterimol/B2: 2.51807	Sterimol/B3: 3.95519
Sterimol/B4: 7.7059	Sterimol/L: 22.8463

Surface and Volume Properties
Accessible surface: 661.531	Positive charged surface: 460.095	Negative charged surface: 201.436	Volume: 356.125
Hydrophobic surface: 522.826	Hydrophilic surface: 138.705

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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

MMs01559534
ENAMINE-ZINC04864936