MMsINC Database Search


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MMsINC code: MMs01658288

Type: Neutral
Formula: C₂₀H₁₉N₃O₆

SMILES:

O(C)c1cc(ccc1)CNC(=O)CN1C(=O)C(=O)N(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C20H19N3O6/c1-28-15-8-6-14(7-9-15)23-19(26)18(25)22(20(23)27)12-17(24)21-11-13-4-3-5-16(10-13)29-2/h3-10H,11-12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5372 kcal/mol

Physical Properties
Molecular Weight: 397.387 g/mol	logS: -4.1809	SlogP: 1.5818	Reactive groups: 0

Topological Properties
Globularity: 0.0197918	Sterimol/B1: 2.35941	Sterimol/B2: 3.02851	Sterimol/B3: 3.60091
Sterimol/B4: 8.53803	Sterimol/L: 20.699

Surface and Volume Properties
Accessible surface: 670.572	Positive charged surface: 431.91	Negative charged surface: 238.661	Volume: 357.75
Hydrophobic surface: 487.751	Hydrophilic surface: 182.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.