MMsINC Database Search


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MMsINC code: MMs02670709

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(CC)C(=O)\C=C\c1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C18H16N2O2/c1-2-22-18(21)11-8-14-6-9-15(10-7-14)16-13-20-12-4-3-5-17(20)19-16/h3-13H,2H2,1H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4273 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.22566	SlogP: 3.6239	Reactive groups: 0

Topological Properties
Globularity: 0.00298104	Sterimol/B1: 2.37507	Sterimol/B2: 2.37596	Sterimol/B3: 2.86402
Sterimol/B4: 5.98227	Sterimol/L: 20.5614

Surface and Volume Properties
Accessible surface: 572.849	Positive charged surface: 318.62	Negative charged surface: 254.229	Volume: 288.625
Hydrophobic surface: 475.452	Hydrophilic surface: 97.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.