MMsINC Database Search


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MMsINC code: MMs02088451

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nnc(OCC)cc1

InChI:

InChI=1/C20H19N3O3/c1-3-26-19-11-10-18(22-23-19)14-6-4-8-16(12-14)21-20(24)15-7-5-9-17(13-15)25-2/h4-13H,3H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.541 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -5.22396	SlogP: 3.8032	Reactive groups: 0

Topological Properties
Globularity: 0.0166871	Sterimol/B1: 2.51668	Sterimol/B2: 2.75047	Sterimol/B3: 2.98927
Sterimol/B4: 10.5708	Sterimol/L: 18.0468

Surface and Volume Properties
Accessible surface: 645.822	Positive charged surface: 396.701	Negative charged surface: 243.7	Volume: 337.25
Hydrophobic surface: 522.868	Hydrophilic surface: 122.954

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.