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MMsINC code: MMs01082991

Type: Ionized
Formula: C₂₀H₂₅N₂O₄+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C[NH3+])C(OCC)=O

InChI:

InChI=1/C20H24N2O4/c1-2-25-20(24)18(22-19(23)13-21)12-15-8-10-17(11-9-15)26-14-16-6-4-3-5-7-16/h3-11,18H,2,12-14,21H2,1H3,(H,22,23)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0358 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -3.81311	SlogP: 1.36427	Reactive groups: 0

Topological Properties
Globularity: 0.0483401	Sterimol/B1: 2.29851	Sterimol/B2: 2.98091	Sterimol/B3: 3.83482
Sterimol/B4: 9.55249	Sterimol/L: 20.0875

Surface and Volume Properties
Accessible surface: 677.994	Positive charged surface: 472.632	Negative charged surface: 205.362	Volume: 358.125
Hydrophobic surface: 504.492	Hydrophilic surface: 173.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs01082990
CHEMSTAR-ZINC03082330