MMsINC Database Search


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MMsINC code: MMs00911102

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O1CCN(c2c1cccc2)CC(=O)NCc1ccccc1

InChI:

InChI=1/C17H18N2O2/c20-17(18-12-14-6-2-1-3-7-14)13-19-10-11-21-16-9-5-4-8-15(16)19/h1-9H,10-13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.783 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.45198	SlogP: 2.4682	Reactive groups: 0

Topological Properties
Globularity: 0.0469482	Sterimol/B1: 2.97687	Sterimol/B2: 4.15903	Sterimol/B3: 4.28374
Sterimol/B4: 5.69909	Sterimol/L: 16.6813

Surface and Volume Properties
Accessible surface: 542.672	Positive charged surface: 351.49	Negative charged surface: 191.182	Volume: 281
Hydrophobic surface: 474.42	Hydrophilic surface: 68.252

Pharmacophoric Properties
Hydrogen bond donors: 1	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.