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MMsINC code: MMs02289972

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O=C1N(CC(OCC2C3N(CCC2)CCCC3)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C20H24N2O4/c23-18(12-22-19(24)15-7-1-2-8-16(15)20(22)25)26-13-14-6-5-11-21-10-4-3-9-17(14)21/h1-2,7-8,14,17H,3-6,9-13H2/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6461 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.62365	SlogP: 2.0903	Reactive groups: 1

Topological Properties
Globularity: 0.0448187	Sterimol/B1: 2.42012	Sterimol/B2: 4.67909	Sterimol/B3: 5.20431
Sterimol/B4: 5.4608	Sterimol/L: 18.3904

Surface and Volume Properties
Accessible surface: 620.36	Positive charged surface: 428.004	Negative charged surface: 192.356	Volume: 340.75
Hydrophobic surface: 503.028	Hydrophilic surface: 117.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs02289973
NCID-ZINC01650226