MMsINC Database Search


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MMsINC code: MMs03225646

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O=C1NCC(NC(=O)C)C1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18N2O2/c1-13(21)20-16-12-19-17(22)18(16,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,19,22)(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.426 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.43827	SlogP: 1.6072	Reactive groups: 0

Topological Properties
Globularity: 0.366365	Sterimol/B1: 3.1875	Sterimol/B2: 3.73764	Sterimol/B3: 5.52339
Sterimol/B4: 7.3359	Sterimol/L: 12.8468

Surface and Volume Properties
Accessible surface: 507.599	Positive charged surface: 300.374	Negative charged surface: 207.226	Volume: 287
Hydrophobic surface: 416.812	Hydrophilic surface: 90.787

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.