MMsINC Database Search


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MMsINC code: MMs02661133

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CC(=O)Nc1nc(ccc1)C)c1cc(ccc1C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9361 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.46303	SlogP: 3.83934	Reactive groups: 0

Topological Properties
Globularity: 0.0311491	Sterimol/B1: 2.10134	Sterimol/B2: 3.58166	Sterimol/B3: 3.66565
Sterimol/B4: 8.74184	Sterimol/L: 16.2598

Surface and Volume Properties
Accessible surface: 596.228	Positive charged surface: 390.225	Negative charged surface: 206.003	Volume: 308
Hydrophobic surface: 495.59	Hydrophilic surface: 100.638

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.