MMsINC Database Search


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MMsINC code: MMs00850237

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)NCc1ncccc1

InChI:

InChI=1/C17H17N3O3/c1-12-5-6-15-14(8-12)20(17(22)11-23-15)10-16(21)19-9-13-4-2-3-7-18-13/h2-8H,9-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0742 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.98937	SlogP: 1.69822	Reactive groups: 0

Topological Properties
Globularity: 0.0501102	Sterimol/B1: 1.98469	Sterimol/B2: 2.68716	Sterimol/B3: 3.80571
Sterimol/B4: 8.83065	Sterimol/L: 16.15

Surface and Volume Properties
Accessible surface: 563.775	Positive charged surface: 368.266	Negative charged surface: 195.51	Volume: 294.875
Hydrophobic surface: 452.85	Hydrophilic surface: 110.925

Pharmacophoric Properties
Hydrogen bond donors: 1	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.