MMsINC Database Search


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MMsINC code: MMs03176863

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(CCCC)C(=O)Nc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C18H18N2O2/c1-2-3-12-22-18(21)20-17-13-8-4-6-10-15(13)19-16-11-7-5-9-14(16)17/h4-11H,2-3,12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8064 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -5.14321	SlogP: 4.7366	Reactive groups: 0

Topological Properties
Globularity: 0.0338962	Sterimol/B1: 2.88087	Sterimol/B2: 3.26158	Sterimol/B3: 5.91889
Sterimol/B4: 6.25544	Sterimol/L: 16.1915

Surface and Volume Properties
Accessible surface: 567.041	Positive charged surface: 356.21	Negative charged surface: 202.832	Volume: 295.375
Hydrophobic surface: 468.413	Hydrophilic surface: 98.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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.