MMsINC Database Search


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MMsINC code: MMs00551821

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O(CC)c1ccc2c(cccc2)c1\C=N/Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H18N4O/c1-2-25-19-12-11-14-7-3-4-8-15(14)16(19)13-21-24-20-22-17-9-5-6-10-18(17)23-20/h3-13H,2H2,1H3,(H2,22,23,24)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.835 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -6.28382	SlogP: 4.5608	Reactive groups: 0

Topological Properties
Globularity: 0.102065	Sterimol/B1: 2.47634	Sterimol/B2: 3.31917	Sterimol/B3: 5.1996
Sterimol/B4: 8.67125	Sterimol/L: 16.8518

Surface and Volume Properties
Accessible surface: 596.011	Positive charged surface: 350.75	Negative charged surface: 233.905	Volume: 323.25
Hydrophobic surface: 489.047	Hydrophilic surface: 106.964

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.