MMsINC Database Search


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MMsINC code: MMs01946333

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

o1c2c(nc1/C(=C/c1ccc(OCC)cc1)/C#N)cccc2

InChI:

InChI=1/C18H14N2O2/c1-2-21-15-9-7-13(8-10-15)11-14(12-19)18-20-16-5-3-4-6-17(16)22-18/h3-11H,2H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5796 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.85854	SlogP: 4.29068	Reactive groups: 0

Topological Properties
Globularity: 0.00982388	Sterimol/B1: 2.69711	Sterimol/B2: 2.71322	Sterimol/B3: 4.04567
Sterimol/B4: 4.88941	Sterimol/L: 19.3097

Surface and Volume Properties
Accessible surface: 558.365	Positive charged surface: 324.112	Negative charged surface: 234.253	Volume: 283.5
Hydrophobic surface: 430.433	Hydrophilic surface: 127.932

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.