MMsINC Database Search


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MMsINC code: MMs00107793

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CCc1ccccc1

InChI:

InChI=1/C17H18N2O2/c1-13(20)18-15-8-10-16(11-9-15)19-17(21)12-7-14-5-3-2-4-6-14/h2-6,8-11H,7,12H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2541 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.50771	SlogP: 3.21627	Reactive groups: 0

Topological Properties
Globularity: 0.0317933	Sterimol/B1: 2.55898	Sterimol/B2: 3.36139	Sterimol/B3: 3.96059
Sterimol/B4: 3.96402	Sterimol/L: 19.5959

Surface and Volume Properties
Accessible surface: 556.209	Positive charged surface: 341.853	Negative charged surface: 214.356	Volume: 282.75
Hydrophobic surface: 461.417	Hydrophilic surface: 94.792

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