MMsINC Database Search


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MMsINC code: MMs02674584

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C(=O)Nc1cc(ccc1)C)c1c2nc(ccc2ccc1)C

InChI:

InChI=1/C18H16N2O2/c1-12-5-3-7-15(11-12)20-18(21)22-16-8-4-6-14-10-9-13(2)19-17(14)16/h3-11H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0351 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.77197	SlogP: 4.46254	Reactive groups: 0

Topological Properties
Globularity: 0.119403	Sterimol/B1: 2.42401	Sterimol/B2: 4.10686	Sterimol/B3: 5.78789
Sterimol/B4: 6.74334	Sterimol/L: 14.3502

Surface and Volume Properties
Accessible surface: 550.787	Positive charged surface: 323.434	Negative charged surface: 222.592	Volume: 287.125
Hydrophobic surface: 494.274	Hydrophilic surface: 56.513

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.