MMsINC Database Search


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MMsINC code: MMs00293107

Type: Neutral
Formula: C₂₁H₁₄N₂O

SMILES:

O(C)c1cc2nc3c4c(c5c(c3nc2cc1)cccc5)cccc4

InChI:

InChI=1/C21H14N2O/c1-24-13-10-11-18-19(12-13)23-21-17-9-5-3-7-15(17)14-6-2-4-8-16(14)20(21)22-18/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.859 kcal/mol

Physical Properties
Molecular Weight: 310.356 g/mol	logS: -6.3057	SlogP: 5.098	Reactive groups: 0

Topological Properties
Globularity: 0.0028072	Sterimol/B1: 2.37484	Sterimol/B2: 2.37526	Sterimol/B3: 5.83737
Sterimol/B4: 6.31547	Sterimol/L: 15.6794

Surface and Volume Properties
Accessible surface: 540.593	Positive charged surface: 306.982	Negative charged surface: 211.468	Volume: 298.75
Hydrophobic surface: 489.086	Hydrophilic surface: 51.507

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.