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MMsINC code: MMs02061788

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O1C=C(OCC(=O)NC)C(=O)C=C1CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H25N3O4/c1-21-20(25)15-27-19-14-26-17(11-18(19)24)13-23-9-7-22(8-10-23)12-16-5-3-2-4-6-16/h2-6,11,14H,7-10,12-13,15H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.617 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -3.22724	SlogP: 1.1578	Reactive groups: 1

Topological Properties
Globularity: 0.0377066	Sterimol/B1: 3.3485	Sterimol/B2: 3.66448	Sterimol/B3: 3.70659
Sterimol/B4: 8.34624	Sterimol/L: 18.689

Surface and Volume Properties
Accessible surface: 675.893	Positive charged surface: 477.442	Negative charged surface: 198.45	Volume: 358.75
Hydrophobic surface: 543.286	Hydrophilic surface: 132.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02061789
IFLAB-ZINC04583928