MMsINC Database Search


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MMsINC code: MMs03038221

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C#N)c1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4605 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.80459	SlogP: 3.91778	Reactive groups: 1

Topological Properties
Globularity: 0.0208236	Sterimol/B1: 2.72477	Sterimol/B2: 3.0749	Sterimol/B3: 4.35909
Sterimol/B4: 4.56199	Sterimol/L: 18.634

Surface and Volume Properties
Accessible surface: 539.353	Positive charged surface: 304.542	Negative charged surface: 229.213	Volume: 283.875
Hydrophobic surface: 356.272	Hydrophilic surface: 183.081

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.