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MMsINC code: MMs03737446

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1C(C(=O)c2ccccc2)C(N(CCNCCO)C1=O)c1cccnc1

InChI:

InChI=1/C20H21N3O4/c24-12-10-21-9-11-23-17(15-7-4-8-22-13-15)16(19(26)20(23)27)18(25)14-5-2-1-3-6-14/h1-8,13,16-17,21,24H,9-12H2/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.187 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -2.0672	SlogP: 0.7105	Reactive groups: 0

Topological Properties
Globularity: 0.108682	Sterimol/B1: 2.98719	Sterimol/B2: 3.55389	Sterimol/B3: 5.3035
Sterimol/B4: 8.69664	Sterimol/L: 17.9191

Surface and Volume Properties
Accessible surface: 642.272	Positive charged surface: 406.669	Negative charged surface: 235.603	Volume: 346.625
Hydrophobic surface: 461.651	Hydrophilic surface: 180.621

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03737447
PUBCHEM-ZINC06445924