MMsINC Database Search


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MMsINC code: MMs03958896

Type: Neutral
Formula: C₁₉H₂₈N₂O₄

SMILES:

O(C(=O)C(NC(=O)CCC(=O)NCCC(C)C)Cc1ccccc1)C

InChI:

InChI=1/C19H28N2O4/c1-14(2)11-12-20-17(22)9-10-18(23)21-16(19(24)25-3)13-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,20,22)(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2612 kcal/mol

Physical Properties
Molecular Weight: 348.443 g/mol	logS: -3.49648	SlogP: 1.82937	Reactive groups: 0

Topological Properties
Globularity: 0.0421106	Sterimol/B1: 2.3087	Sterimol/B2: 4.72211	Sterimol/B3: 5.84349
Sterimol/B4: 7.13333	Sterimol/L: 18.5015

Surface and Volume Properties
Accessible surface: 683.774	Positive charged surface: 481.745	Negative charged surface: 202.029	Volume: 356.25
Hydrophobic surface: 532.716	Hydrophilic surface: 151.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.