MMsINC Database Search


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MMsINC code: MMs02638930

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O(CC)c1ccc(cc1)C=1C=C(NC(=O)C=1C#N)c1ccc(cc1)C

InChI:

InChI=1/C21H18N2O2/c1-3-25-17-10-8-15(9-11-17)18-12-20(23-21(24)19(18)13-22)16-6-4-14(2)5-7-16/h4-12H,3H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7474 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.773	SlogP: 3.8418	Reactive groups: 0

Topological Properties
Globularity: 0.0292044	Sterimol/B1: 2.85761	Sterimol/B2: 3.06056	Sterimol/B3: 3.79679
Sterimol/B4: 8.29599	Sterimol/L: 18.4861

Surface and Volume Properties
Accessible surface: 606.981	Positive charged surface: 344.729	Negative charged surface: 262.252	Volume: 329.125
Hydrophobic surface: 456.309	Hydrophilic surface: 150.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.