MMsINC Database Search


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MMsINC code: MMs02838669

Type: Neutral
Formula: C₁₉H₂₃N₂O₄+

SMILES:

O(C(=O)c1c(-c2cc[n+](cc2)C)c(C(OCC)=O)c(nc1C)C)CC

InChI:

InChI=1/C19H23N2O4/c1-6-24-18(22)15-12(3)20-13(4)16(19(23)25-7-2)17(15)14-8-10-21(5)11-9-14/h8-11H,6-7H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.161 kcal/mol

Physical Properties
Molecular Weight: 343.403 g/mol	logS: -3.20926	SlogP: 2.90254	Reactive groups: 0

Topological Properties
Globularity: 0.0928671	Sterimol/B1: 2.96844	Sterimol/B2: 4.49965	Sterimol/B3: 6.39572
Sterimol/B4: 6.60995	Sterimol/L: 15.6192

Surface and Volume Properties
Accessible surface: 608.608	Positive charged surface: 445.901	Negative charged surface: 162.182	Volume: 341
Hydrophobic surface: 452.791	Hydrophilic surface: 155.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.