MMsINC Database Search


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MMsINC code: MMs02647013

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)NCc1ncccc1)C

InChI:

InChI=1/C17H17N3O2/c1-13(21)20-16(11-14-7-3-2-4-8-14)17(22)19-12-15-9-5-6-10-18-15/h2-11H,12H2,1H3,(H,19,22)(H,20,21)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9296 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.94499	SlogP: 2.1414	Reactive groups: 0

Topological Properties
Globularity: 0.151091	Sterimol/B1: 3.43626	Sterimol/B2: 3.74367	Sterimol/B3: 3.93329
Sterimol/B4: 8.4729	Sterimol/L: 13.8783

Surface and Volume Properties
Accessible surface: 545.983	Positive charged surface: 346.736	Negative charged surface: 199.247	Volume: 290.75
Hydrophobic surface: 456.951	Hydrophilic surface: 89.032

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.