MMsINC Database Search


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MMsINC code: MMs01228803

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)Nc1ccc(cc1C)C)cccc2)C

InChI:

InChI=1/C20H20N2O3/c1-13-8-9-17(14(2)10-13)21-19(23)12-22-11-16(20(24)25-3)15-6-4-5-7-18(15)22/h4-11H,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7174 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.58134	SlogP: 3.94984	Reactive groups: 0

Topological Properties
Globularity: 0.130073	Sterimol/B1: 2.15079	Sterimol/B2: 5.96563	Sterimol/B3: 6.25715
Sterimol/B4: 6.60848	Sterimol/L: 16.7352

Surface and Volume Properties
Accessible surface: 623.252	Positive charged surface: 392.202	Negative charged surface: 226.497	Volume: 331.875
Hydrophobic surface: 546.481	Hydrophilic surface: 76.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.