MMsINC Database Search


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MMsINC code: MMs02518109

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O1C2=CC(=O)c3c(C2=Nc2cc(ccc12)C(O)C(NC)C)cccc3

InChI:

InChI=1/C20H18N2O3/c1-11(21-2)20(24)12-7-8-17-15(9-12)22-19-14-6-4-3-5-13(14)16(23)10-18(19)25-17/h3-11,20-21,24H,1-2H3/t11-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.891 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.01814	SlogP: 3.0168	Reactive groups: 1

Topological Properties
Globularity: 0.057277	Sterimol/B1: 3.40149	Sterimol/B2: 3.85047	Sterimol/B3: 4.12589
Sterimol/B4: 6.60383	Sterimol/L: 16.2429

Surface and Volume Properties
Accessible surface: 571.276	Positive charged surface: 352.074	Negative charged surface: 219.202	Volume: 317.25
Hydrophobic surface: 458.402	Hydrophilic surface: 112.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02518110
NCID-ZINC06019715