MMsINC Database Search


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MMsINC code: MMs00743496

Type: Neutral
Formula: C₁₆H₁₇N₃O₅

SMILES:

O(CC(=O)NC(C)C)c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O

InChI:

InChI=1/C16H17N3O5/c1-9(2)17-13(20)8-24-11-5-3-10(4-6-11)7-12-14(21)18-16(23)19-15(12)22/h3-7,9H,8H2,1-2H3,(H,17,20)(H2,18,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.119 kcal/mol

Physical Properties
Molecular Weight: 331.328 g/mol	logS: -3.68847	SlogP: 0.3394	Reactive groups: 0

Topological Properties
Globularity: 0.0343795	Sterimol/B1: 2.48815	Sterimol/B2: 3.95603	Sterimol/B3: 4.64681
Sterimol/B4: 5.73138	Sterimol/L: 18.4321

Surface and Volume Properties
Accessible surface: 578.509	Positive charged surface: 359.969	Negative charged surface: 218.54	Volume: 296.375
Hydrophobic surface: 303.118	Hydrophilic surface: 275.391

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