MMsINC Database Search


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MMsINC code: MMs01948466

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

Oc1ccccc1\C=C\1/CCN2C/1=NC(=O)c1c2cccc1

InChI:

InChI=1/C18H14N2O2/c21-16-8-4-1-5-12(16)11-13-9-10-20-15-7-3-2-6-14(15)18(22)19-17(13)20/h1-8,11,21H,9-10H2/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6252 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.03758	SlogP: 3.2382	Reactive groups: 0

Topological Properties
Globularity: 0.0367767	Sterimol/B1: 2.1089	Sterimol/B2: 2.67574	Sterimol/B3: 4.18493
Sterimol/B4: 6.17172	Sterimol/L: 16.3474

Surface and Volume Properties
Accessible surface: 506.906	Positive charged surface: 300.36	Negative charged surface: 206.546	Volume: 274.125
Hydrophobic surface: 384.115	Hydrophilic surface: 122.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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.