MMsINC Database Search


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MMsINC code: MMs00093446

Type: Neutral
Formula: C₁₇H₂₀N₂O₂

SMILES:

O(CC(=O)NCc1ncccc1)c1cc(cc(C)c1C)C

InChI:

InChI=1/C17H20N2O2/c1-12-8-13(2)14(3)16(9-12)21-11-17(20)19-10-15-6-4-5-7-18-15/h4-9H,10-11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1413 kcal/mol

Physical Properties
Molecular Weight: 284.359 g/mol	logS: -3.37882	SlogP: 2.96846	Reactive groups: 0

Topological Properties
Globularity: 0.0316111	Sterimol/B1: 1.969	Sterimol/B2: 3.39809	Sterimol/B3: 3.83088
Sterimol/B4: 7.7498	Sterimol/L: 17.8364

Surface and Volume Properties
Accessible surface: 577.878	Positive charged surface: 380.695	Negative charged surface: 197.183	Volume: 291.625
Hydrophobic surface: 507.251	Hydrophilic surface: 70.627

Pharmacophoric Properties
Hydrogen bond donors: 1	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.