MMsINC Database Search


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MMsINC code: MMs01265989

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O1c2cc(Oc3ncccn3)ccc2C2=C(CCCCC2)C1=O

InChI:

InChI=1/C18H16N2O3/c21-17-15-6-3-1-2-5-13(15)14-8-7-12(11-16(14)23-17)22-18-19-9-4-10-20-18/h4,7-11H,1-3,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7991 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -5.84928	SlogP: 3.9056	Reactive groups: 0

Topological Properties
Globularity: 0.0603933	Sterimol/B1: 2.58109	Sterimol/B2: 3.48587	Sterimol/B3: 4.49388
Sterimol/B4: 5.70045	Sterimol/L: 16.5305

Surface and Volume Properties
Accessible surface: 522.775	Positive charged surface: 351.848	Negative charged surface: 170.927	Volume: 284.875
Hydrophobic surface: 436.939	Hydrophilic surface: 85.836

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.