MMsINC Database Search


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MMsINC code: MMs00482983

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

OC(=O)CNC(=O)C(NC(=O)C(N)C)Cc1ccccc1

InChI:

InChI=1/C14H19N3O4/c1-9(15)13(20)17-11(14(21)16-8-12(18)19)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,15H2,1H3,(H,16,21)(H,17,20)(H,18,19)/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9365 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -1.77946	SlogP: -0.73813	Reactive groups: 0

Topological Properties
Globularity: 0.0550092	Sterimol/B1: 2.8028	Sterimol/B2: 3.30212	Sterimol/B3: 3.88592
Sterimol/B4: 8.42267	Sterimol/L: 14.6263

Surface and Volume Properties
Accessible surface: 519.558	Positive charged surface: 331.256	Negative charged surface: 188.302	Volume: 275.125
Hydrophobic surface: 279.405	Hydrophilic surface: 240.153

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.