MMsINC Database Search


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MMsINC code: MMs01765271

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(Cc1ccccc1)C1=NN(Cc2ccccc2)C(=O)C=C1

InChI:

InChI=1/C18H16N2O2/c21-18-12-11-17(22-14-16-9-5-2-6-10-16)19-20(18)13-15-7-3-1-4-8-15/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.126 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.46244	SlogP: 3.6481	Reactive groups: 0

Topological Properties
Globularity: 0.0740721	Sterimol/B1: 2.68913	Sterimol/B2: 2.72033	Sterimol/B3: 4.38262
Sterimol/B4: 7.89106	Sterimol/L: 16.2948

Surface and Volume Properties
Accessible surface: 559.038	Positive charged surface: 314.835	Negative charged surface: 244.203	Volume: 289.125
Hydrophobic surface: 494.957	Hydrophilic surface: 64.081

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.