MMsINC Database Search


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MMsINC code: MMs02027539

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C/1/C(/CCCC\C\1=C\c1cccnc1)=C/c1cccnc1

InChI:

InChI=1/C19H18N2O/c22-19-17(11-15-5-3-9-20-13-15)7-1-2-8-18(19)12-16-6-4-10-21-14-16/h3-6,9-14H,1-2,7-8H2/b17-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.002 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -2.91535	SlogP: 4.0867	Reactive groups: 1

Topological Properties
Globularity: 0.0762775	Sterimol/B1: 2.55569	Sterimol/B2: 2.57998	Sterimol/B3: 4.39491
Sterimol/B4: 5.94249	Sterimol/L: 16.3772

Surface and Volume Properties
Accessible surface: 513.559	Positive charged surface: 347.734	Negative charged surface: 165.825	Volume: 290.125
Hydrophobic surface: 445.088	Hydrophilic surface: 68.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.