MMsINC Database Search


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MMsINC code: MMs01378782

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)NCC(C)C

InChI:

InChI=1/C16H19N3O4/c1-11(2)9-18-15(21)10-23-16(22)12-3-5-13(6-4-12)19-14(20)7-8-17/h3-6,11H,7,9-10H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.264 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.13131	SlogP: 1.46778	Reactive groups: 0

Topological Properties
Globularity: 0.0146932	Sterimol/B1: 2.37502	Sterimol/B2: 3.42963	Sterimol/B3: 4.16246
Sterimol/B4: 4.51584	Sterimol/L: 21.9282

Surface and Volume Properties
Accessible surface: 616.972	Positive charged surface: 393.696	Negative charged surface: 223.275	Volume: 304.375
Hydrophobic surface: 366.115	Hydrophilic surface: 250.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.