MMsINC Database Search


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MMsINC code: MMs00258644

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)=C(C)C)C

InChI:

InChI=1/C15H18N2O4/c1-9(2)12(14(19)16-10(3)15(20)21)17-13(18)11-7-5-4-6-8-11/h4-8,10H,1-3H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3785 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.62231	SlogP: 1.2996	Reactive groups: 0

Topological Properties
Globularity: 0.126358	Sterimol/B1: 2.21052	Sterimol/B2: 3.70342	Sterimol/B3: 4.84769
Sterimol/B4: 8.02732	Sterimol/L: 13.0649

Surface and Volume Properties
Accessible surface: 532.914	Positive charged surface: 318.282	Negative charged surface: 214.632	Volume: 278.75
Hydrophobic surface: 372.94	Hydrophilic surface: 159.974

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00258645
ASINEX-ZINC01821347