MMsINC Database Search


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MMsINC code: MMs01625623

Type: Neutral
Formula: C₂₀H₁₉N₃O₆

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)CN2C=Nc3c(cccc3)C2=O)cc1OC

InChI:

InChI=1/C20H19N3O6/c1-27-16-8-13(20(26)29-3)15(9-17(16)28-2)22-18(24)10-23-11-21-14-7-5-4-6-12(14)19(23)25/h4-9,11H,10H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.465 kcal/mol

Physical Properties
Molecular Weight: 397.387 g/mol	logS: -4.46066	SlogP: 2.2447	Reactive groups: 0

Topological Properties
Globularity: 0.0493964	Sterimol/B1: 3.16951	Sterimol/B2: 4.17061	Sterimol/B3: 4.58887
Sterimol/B4: 8.0188	Sterimol/L: 17.8278

Surface and Volume Properties
Accessible surface: 662.717	Positive charged surface: 491.167	Negative charged surface: 171.551	Volume: 358.25
Hydrophobic surface: 519.126	Hydrophilic surface: 143.591

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.