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MMsINC code: MMs01062027

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O1c2c(C=C(c3[nH]c4cc(ccc4n3)C)C1=O)cccc2CC=C

InChI:

InChI=1/C20H16N2O2/c1-3-5-13-6-4-7-14-11-15(20(23)24-18(13)14)19-21-16-9-8-12(2)10-17(16)22-19/h3-4,6-11H,1,5H2,2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3812 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -6.43209	SlogP: 4.05939	Reactive groups: 0

Topological Properties
Globularity: 0.0207466	Sterimol/B1: 3.06758	Sterimol/B2: 3.08404	Sterimol/B3: 3.52988
Sterimol/B4: 6.19635	Sterimol/L: 18.1774

Surface and Volume Properties
Accessible surface: 578.713	Positive charged surface: 331.938	Negative charged surface: 246.775	Volume: 309.625
Hydrophobic surface: 454.581	Hydrophilic surface: 124.132

Pharmacophoric Properties
Hydrogen bond donors: 2	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.