MMsINC Database Search


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MMsINC code: MMs00806399

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1c2c(nc(cc2)C)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O/c1-12-6-9-14(10-7-12)18(21)20-17-5-3-4-16-15(17)11-8-13(2)19-16/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)=87.634 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.73072	SlogP: 4.10394	Reactive groups: 0

Topological Properties
Globularity: 0.0174085	Sterimol/B1: 2.61207	Sterimol/B2: 2.89173	Sterimol/B3: 3.31478
Sterimol/B4: 6.81129	Sterimol/L: 16.7322

Surface and Volume Properties
Accessible surface: 529.57	Positive charged surface: 299.487	Negative charged surface: 225.246	Volume: 277.625
Hydrophobic surface: 479.783	Hydrophilic surface: 49.787

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.