MMsINC Database Search


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MMsINC code: MMs02631717

Type: Neutral
Formula: C₁₉H₁₄N₂O

SMILES:

O=C1NCCc2c1[nH]c1cc(ccc12)C#Cc1ccccc1

InChI:

InChI=1/C19H14N2O/c22-19-18-16(10-11-20-19)15-9-8-14(12-17(15)21-18)7-6-13-4-2-1-3-5-13/h1-5,8-9,12,21H,10-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7277 kcal/mol

Physical Properties
Molecular Weight: 286.334 g/mol	logS: -4.8274	SlogP: 2.85358	Reactive groups: 0

Topological Properties
Globularity: 0.00584966	Sterimol/B1: 2.79717	Sterimol/B2: 2.98748	Sterimol/B3: 4.27689
Sterimol/B4: 4.37676	Sterimol/L: 18.3206

Surface and Volume Properties
Accessible surface: 553.939	Positive charged surface: 314.88	Negative charged surface: 233.524	Volume: 281.625
Hydrophobic surface: 445.528	Hydrophilic surface: 108.411

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.