MMsINC Database Search


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MMsINC code: MMs01580242

Type: Neutral
Formula: C₂₀H₁₉N₃O₅

SMILES:

O=C1NC(C(C(OCC)=O)=C(N1)COC(=O)c1ncccc1)c1ccccc1

InChI:

InChI=1/C20H19N3O5/c1-2-27-19(25)16-15(12-28-18(24)14-10-6-7-11-21-14)22-20(26)23-17(16)13-8-4-3-5-9-13/h3-11,17H,2,12H2,1H3,(H2,22,23,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5811 kcal/mol

Physical Properties
Molecular Weight: 381.388 g/mol	logS: -3.90826	SlogP: 2.2052	Reactive groups: 0

Topological Properties
Globularity: 0.235804	Sterimol/B1: 2.52379	Sterimol/B2: 4.33143	Sterimol/B3: 5.36726
Sterimol/B4: 10.1849	Sterimol/L: 15.7742

Surface and Volume Properties
Accessible surface: 636.379	Positive charged surface: 388.347	Negative charged surface: 248.032	Volume: 349.375
Hydrophobic surface: 439.883	Hydrophilic surface: 196.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.