MMsINC Database Search


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MMsINC code: MMs00135222

Type: Neutral
Formula: C₁₉H₂₁N₂O₄+

SMILES:

O(CC(O)C[n+]1c2c(n(c1)C)cccc2)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H21N2O4/c1-20-13-21(18-6-4-3-5-17(18)20)11-15(22)12-25-16-9-7-14(8-10-16)19(23)24-2/h3-10,13,15,22H,11-12H2,1-2H3/q+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4956 kcal/mol

Physical Properties
Molecular Weight: 341.387 g/mol	logS: -3.59212	SlogP: 2.3179	Reactive groups: 0

Topological Properties
Globularity: 0.0430112	Sterimol/B1: 2.40388	Sterimol/B2: 3.7495	Sterimol/B3: 4.26277
Sterimol/B4: 7.48305	Sterimol/L: 19.5986

Surface and Volume Properties
Accessible surface: 631.067	Positive charged surface: 451.321	Negative charged surface: 179.746	Volume: 332.5
Hydrophobic surface: 494.841	Hydrophilic surface: 136.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.