MMsINC Database Search


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MMsINC code: MMs01810335

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C)c1ccc(\N=C\2/c3c4N(CCCc4ccc3)C/2=O)cc1

InChI:

InChI=1/C18H16N2O2/c1-22-14-9-7-13(8-10-14)19-16-15-6-2-4-12-5-3-11-20(17(12)15)18(16)21/h2,4,6-10H,3,5,11H2,1H3/b19-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2718 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.28938	SlogP: 3.10877	Reactive groups: 0

Topological Properties
Globularity: 0.0602094	Sterimol/B1: 2.72439	Sterimol/B2: 3.57468	Sterimol/B3: 4.04846
Sterimol/B4: 6.28646	Sterimol/L: 15.4928

Surface and Volume Properties
Accessible surface: 513.347	Positive charged surface: 347.595	Negative charged surface: 165.751	Volume: 280.875
Hydrophobic surface: 436.97	Hydrophilic surface: 76.377

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.