MMsINC Database Search


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MMsINC code: MMs02217534

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C(=O)c1ccc(NC(=O)Nc2ncccc2C)cc1)CC

InChI:

InChI=1/C16H17N3O3/c1-3-22-15(20)12-6-8-13(9-7-12)18-16(21)19-14-11(2)5-4-10-17-14/h4-10H,3H2,1-2H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2842 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.17458	SlogP: 3.21072	Reactive groups: 0

Topological Properties
Globularity: 0.015149	Sterimol/B1: 2.52485	Sterimol/B2: 3.51321	Sterimol/B3: 3.52013
Sterimol/B4: 5.19245	Sterimol/L: 19.35

Surface and Volume Properties
Accessible surface: 567.926	Positive charged surface: 381.72	Negative charged surface: 186.206	Volume: 286.875
Hydrophobic surface: 438.566	Hydrophilic surface: 129.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.