MMsINC Database Search


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MMsINC code: MMs00835335

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CC(=O)Nc1nc(ccc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H22N2O2/c1-13-6-5-7-16(19-13)20-17(21)12-22-15-10-8-14(9-11-15)18(2,3)4/h5-11H,12H2,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2167 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.81778	SlogP: 3.70502	Reactive groups: 0

Topological Properties
Globularity: 0.0204633	Sterimol/B1: 2.06357	Sterimol/B2: 3.59422	Sterimol/B3: 3.65342
Sterimol/B4: 6.62401	Sterimol/L: 18.4615

Surface and Volume Properties
Accessible surface: 592.134	Positive charged surface: 380.258	Negative charged surface: 211.876	Volume: 306.375
Hydrophobic surface: 470.848	Hydrophilic surface: 121.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.