MMsINC Database Search


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MMsINC code: MMs00108793

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8802 kcal/mol

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

Topological Properties
Globularity: 0.0550568	Sterimol/B1: 1.969	Sterimol/B2: 3.65595	Sterimol/B3: 3.77129
Sterimol/B4: 8.53131	Sterimol/L: 15.9402

Surface and Volume Properties
Accessible surface: 535.325	Positive charged surface: 317.977	Negative charged surface: 212.037	Volume: 278.625
Hydrophobic surface: 490.365	Hydrophilic surface: 44.96

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.