MMsINC Database Search


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MMsINC code: MMs00609780

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)C(C)C)cc1)Cc1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-13(2)18(22)20-16-10-8-15(9-11-16)19-17(21)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3596 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.02933	SlogP: 3.46227	Reactive groups: 0

Topological Properties
Globularity: 0.0589243	Sterimol/B1: 2.49491	Sterimol/B2: 3.52947	Sterimol/B3: 4.7607
Sterimol/B4: 4.99409	Sterimol/L: 18.0823

Surface and Volume Properties
Accessible surface: 582.58	Positive charged surface: 370.375	Negative charged surface: 212.205	Volume: 300.125
Hydrophobic surface: 471.525	Hydrophilic surface: 111.055

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.