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MMsINC code: MMs01963569

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O=C1N(CCCC(=O)N2CCC(CC2)C(O)=O)C(=O)Nc2c1cccc2

InChI:

InChI=1/C18H21N3O5/c22-15(20-10-7-12(8-11-20)17(24)25)6-3-9-21-16(23)13-4-1-2-5-14(13)19-18(21)26/h1-2,4-5,12H,3,6-11H2,(H,19,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4101 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -2.28688	SlogP: 1.7777	Reactive groups: 0

Topological Properties
Globularity: 0.0513908	Sterimol/B1: 2.43247	Sterimol/B2: 3.70636	Sterimol/B3: 3.85123
Sterimol/B4: 6.51934	Sterimol/L: 19.5409

Surface and Volume Properties
Accessible surface: 600.449	Positive charged surface: 397.849	Negative charged surface: 202.6	Volume: 326.375
Hydrophobic surface: 389.737	Hydrophilic surface: 210.712

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01963570
IBS-ZINC06664292