MMsINC Database Search


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MMsINC code: MMs03359317

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C(C(C(NC(=O)C)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-13(18(21)16-11-7-4-8-12-16)17(19-14(2)20)15-9-5-3-6-10-15/h3-13,17H,1-2H3,(H,19,20)/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5206 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.72131	SlogP: 3.4783	Reactive groups: 0

Topological Properties
Globularity: 0.157586	Sterimol/B1: 2.13281	Sterimol/B2: 2.54321	Sterimol/B3: 5.45478
Sterimol/B4: 8.09478	Sterimol/L: 14.5395

Surface and Volume Properties
Accessible surface: 534.577	Positive charged surface: 298.389	Negative charged surface: 236.187	Volume: 289.5
Hydrophobic surface: 460.93	Hydrophilic surface: 73.647

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

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.