MMsINC Database Search


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MMsINC code: MMs01390015

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)CNC(=O)CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C20H20N2O3/c1-25-20(24)15-8-6-14(7-9-15)12-22-19(23)11-10-16-13-21-18-5-3-2-4-17(16)18/h2-9,13,21H,10-12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7485 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.91393	SlogP: 3.46987	Reactive groups: 0

Topological Properties
Globularity: 0.0528873	Sterimol/B1: 2.79318	Sterimol/B2: 3.06426	Sterimol/B3: 4.54689
Sterimol/B4: 6.3799	Sterimol/L: 19.7207

Surface and Volume Properties
Accessible surface: 637.598	Positive charged surface: 414.279	Negative charged surface: 218.855	Volume: 331.75
Hydrophobic surface: 495.666	Hydrophilic surface: 141.932

Pharmacophoric Properties
Hydrogen bond donors: 2	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.