MMsINC Database Search


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MMsINC code: MMs00799388

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1c2c(nc(cc2)C)ccc1)Cc1ccccc1

InChI:

InChI=1/C18H16N2O/c1-13-10-11-15-16(19-13)8-5-9-17(15)20-18(21)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6864 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.31827	SlogP: 3.72439	Reactive groups: 0

Topological Properties
Globularity: 0.0453957	Sterimol/B1: 3.16938	Sterimol/B2: 3.54354	Sterimol/B3: 3.84362
Sterimol/B4: 6.15733	Sterimol/L: 17.1182

Surface and Volume Properties
Accessible surface: 531.788	Positive charged surface: 315.478	Negative charged surface: 210.719	Volume: 279.75
Hydrophobic surface: 485.957	Hydrophilic surface: 45.831

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.