MMsINC Database Search


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MMsINC code: MMs00829330

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1ccccc1C(C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H20N2O2/c1-12(2)16-6-4-5-7-17(16)20-18(22)14-8-10-15(11-9-14)19-13(3)21/h4-12H,1-3H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0623 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.75523	SlogP: 4.0207	Reactive groups: 0

Topological Properties
Globularity: 0.0320336	Sterimol/B1: 2.41996	Sterimol/B2: 2.54922	Sterimol/B3: 4.80739
Sterimol/B4: 7.47425	Sterimol/L: 17.197

Surface and Volume Properties
Accessible surface: 561.634	Positive charged surface: 334.487	Negative charged surface: 227.146	Volume: 299.25
Hydrophobic surface: 442.071	Hydrophilic surface: 119.563

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.