MMsINC Database Search


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

MMsINC code: MMs03291370

Type: Ionized
Formula: C₁₈H₁₉N₂O₃-

SMILES:

Oc1ccc(N(CC)CC)cc1\C=N\c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C18H20N2O3/c1-3-20(4-2)16-8-9-17(21)14(11-16)12-19-15-7-5-6-13(10-15)18(22)23/h5-12,21H,3-4H2,1-2H3,(H,22,23)/p-1/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1359 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -3.75935	SlogP: 2.3525	Reactive groups: 0

Topological Properties
Globularity: 0.0632617	Sterimol/B1: 3.03771	Sterimol/B2: 4.26004	Sterimol/B3: 4.81491
Sterimol/B4: 6.02265	Sterimol/L: 17.2271

Surface and Volume Properties
Accessible surface: 581.159	Positive charged surface: 342.009	Negative charged surface: 239.151	Volume: 308.75
Hydrophobic surface: 397.772	Hydrophilic surface: 183.387

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

MMs03291369
PUBCHEM-ZINC05509499