MMsINC Database Search


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

MMsINC code: MMs03238340

Type: Ionized
Formula: C₂₂H₂₆N₂O₃

SMILES:

O1C2=CC(=[N+](C)C)C=CC2=C(c2c1cc(N(CC)CC)cc2)CCC(=O)[O-]

InChI:

InChI=1/C22H26N2O3/c1-5-24(6-2)16-8-10-19-17(11-12-22(25)26)18-9-7-15(23(3)4)13-20(18)27-21(19)14-16/h7-10,13-14H,5-6,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8045 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.5266	SlogP: 2.3757	Reactive groups: 0

Topological Properties
Globularity: 0.0452671	Sterimol/B1: 2.20791	Sterimol/B2: 5.05511	Sterimol/B3: 5.69123
Sterimol/B4: 6.18776	Sterimol/L: 17.239

Surface and Volume Properties
Accessible surface: 634.174	Positive charged surface: 451.988	Negative charged surface: 179.622	Volume: 374
Hydrophobic surface: 495.756	Hydrophilic surface: 138.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

Parent related molecule:

MMs03238339
PUBCHEM-ZINC05316468