MMsINC Database Search


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MMsINC code: MMs00699586

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1c2c(N(CC(=O)Nc3c(cccc3CC)CC)C1=O)cccc2

InChI:

InChI=1/C20H20N2O3/c1-3-13-8-7-9-14(4-2)18(13)21-17(23)12-22-16-11-6-5-10-15(16)19(24)20(22)25/h5-11H,3-4,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.886 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.28254	SlogP: 2.97934	Reactive groups: 0

Topological Properties
Globularity: 0.100412	Sterimol/B1: 2.28245	Sterimol/B2: 2.64427	Sterimol/B3: 5.11155
Sterimol/B4: 8.33318	Sterimol/L: 14.5082

Surface and Volume Properties
Accessible surface: 581.107	Positive charged surface: 337.536	Negative charged surface: 243.571	Volume: 328.5
Hydrophobic surface: 417.987	Hydrophilic surface: 163.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.