MMsINC Database Search


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MMsINC code: MMs00131975

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1NCC(OCC)=O

InChI:

InChI=1/C19H21N3O3/c1-4-25-17(23)11-20-19-18(14-6-8-15(24-3)9-7-14)21-16-10-5-13(2)12-22(16)19/h5-10,12,20H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.895 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.92133	SlogP: 3.4213	Reactive groups: 1

Topological Properties
Globularity: 0.0309964	Sterimol/B1: 2.57167	Sterimol/B2: 2.75919	Sterimol/B3: 3.24537
Sterimol/B4: 11.5121	Sterimol/L: 15.6179

Surface and Volume Properties
Accessible surface: 624.238	Positive charged surface: 410.85	Negative charged surface: 213.388	Volume: 329.5
Hydrophobic surface: 527.165	Hydrophilic surface: 97.073

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