MMsINC Database Search


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MMsINC code: MMs01653994

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(CCOc1ncnc2c1cccc2)c1ccccc1C(=O)C

InChI:

InChI=1/C18H16N2O3/c1-13(21)14-6-3-5-9-17(14)22-10-11-23-18-15-7-2-4-8-16(15)19-12-20-18/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4402 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.65305	SlogP: 3.2902	Reactive groups: 0

Topological Properties
Globularity: 0.0953542	Sterimol/B1: 2.10457	Sterimol/B2: 2.26811	Sterimol/B3: 5.32892
Sterimol/B4: 7.36305	Sterimol/L: 16.0712

Surface and Volume Properties
Accessible surface: 565.829	Positive charged surface: 364.068	Negative charged surface: 196.779	Volume: 293.25
Hydrophobic surface: 466.753	Hydrophilic surface: 99.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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.