MMsINC Database Search


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MMsINC code: MMs00859523

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C20H19N3O4/c24-18(13-23-19(25)16-3-1-2-4-17(16)20(23)26)21-14-5-7-15(8-6-14)22-9-11-27-12-10-22/h1-8H,9-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.541 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.15005	SlogP: 1.7579	Reactive groups: 0

Topological Properties
Globularity: 0.0522608	Sterimol/B1: 2.74616	Sterimol/B2: 2.88683	Sterimol/B3: 5.52279
Sterimol/B4: 6.09555	Sterimol/L: 18.6421

Surface and Volume Properties
Accessible surface: 622.479	Positive charged surface: 405.75	Negative charged surface: 216.729	Volume: 334
Hydrophobic surface: 471.934	Hydrophilic surface: 150.545

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.