MMsINC Database Search


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MMsINC code: MMs02275049

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(Cc1ccccc1)c1cc2c(cc1OC)ccnc2C#N

InChI:

InChI=1/C18H14N2O2/c1-21-17-9-14-7-8-20-16(11-19)15(14)10-18(17)22-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.539 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.37713	SlogP: 3.96048	Reactive groups: 0

Topological Properties
Globularity: 0.0580786	Sterimol/B1: 2.39433	Sterimol/B2: 3.61353	Sterimol/B3: 3.62261
Sterimol/B4: 10.2462	Sterimol/L: 16.0695

Surface and Volume Properties
Accessible surface: 546.409	Positive charged surface: 336.061	Negative charged surface: 199.277	Volume: 282.375
Hydrophobic surface: 434.777	Hydrophilic surface: 111.632

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.