MMsINC Database Search


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MMsINC code: MMs00119574

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)Nc1cccc(C)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3286 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.7509	SlogP: 3.57774	Reactive groups: 0

Topological Properties
Globularity: 0.0243483	Sterimol/B1: 2.25832	Sterimol/B2: 2.31695	Sterimol/B3: 3.55371
Sterimol/B4: 8.0701	Sterimol/L: 16.4106

Surface and Volume Properties
Accessible surface: 576.658	Positive charged surface: 343.659	Negative charged surface: 233	Volume: 324.875
Hydrophobic surface: 474.907	Hydrophilic surface: 101.751

Pharmacophoric Properties
Hydrogen bond donors: 2	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.