MMsINC Database Search


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MMsINC code: MMs00799787

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

OC1(c2c(N(CC(C)=C)C1=O)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H18N2O2/c1-13(2)12-22-18-10-6-4-8-15(18)20(24,19(22)23)16-11-21-17-9-5-3-7-14(16)17/h3-11,21,24H,1,12H2,2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5054 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -3.97182	SlogP: 3.638	Reactive groups: 0

Topological Properties
Globularity: 0.272507	Sterimol/B1: 4.53935	Sterimol/B2: 4.63011	Sterimol/B3: 5.01072
Sterimol/B4: 6.23726	Sterimol/L: 13.9325

Surface and Volume Properties
Accessible surface: 540.299	Positive charged surface: 297.839	Negative charged surface: 240.119	Volume: 312.5
Hydrophobic surface: 399.788	Hydrophilic surface: 140.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.