MMsINC Database Search


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MMsINC code: MMs00698919

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-14-7-5-11-16(13-14)20-18(22)17(21)19-12-6-10-15-8-3-2-4-9-15/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.636 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.2646	SlogP: 2.68249	Reactive groups: 0

Topological Properties
Globularity: 0.0311269	Sterimol/B1: 3.20823	Sterimol/B2: 3.33264	Sterimol/B3: 4.16442
Sterimol/B4: 5.25394	Sterimol/L: 19.9634

Surface and Volume Properties
Accessible surface: 589.757	Positive charged surface: 364.246	Negative charged surface: 225.511	Volume: 303.125
Hydrophobic surface: 490.283	Hydrophilic surface: 99.474

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.