MMsINC Database Search


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MMsINC code: MMs00860348

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O(C(=O)c1nc(Nc2cc(ccc2)C(OC)=O)c2c(n1)cccc2)CC

InChI:

InChI=1/C19H17N3O4/c1-3-26-19(24)17-21-15-10-5-4-9-14(15)16(22-17)20-13-8-6-7-12(11-13)18(23)25-2/h4-11H,3H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.105 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.98849	SlogP: 3.3367	Reactive groups: 0

Topological Properties
Globularity: 0.0333962	Sterimol/B1: 2.54995	Sterimol/B2: 2.92913	Sterimol/B3: 4.0286
Sterimol/B4: 10.7988	Sterimol/L: 17.3204

Surface and Volume Properties
Accessible surface: 631.137	Positive charged surface: 409.947	Negative charged surface: 215.484	Volume: 326
Hydrophobic surface: 480.291	Hydrophilic surface: 150.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.