MMsINC Database Search


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MMsINC code: MMs00139650

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(CC)c1c2c(n(c1)CC(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C20H20N2O2/c1-2-19(23)17-13-22(18-11-7-6-10-16(17)18)14-20(24)21-12-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0928 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.0233	SlogP: 4.0832	Reactive groups: 0

Topological Properties
Globularity: 0.0295998	Sterimol/B1: 2.56651	Sterimol/B2: 2.84209	Sterimol/B3: 3.5357
Sterimol/B4: 9.32608	Sterimol/L: 17.949

Surface and Volume Properties
Accessible surface: 612.875	Positive charged surface: 370.767	Negative charged surface: 236.407	Volume: 324.25
Hydrophobic surface: 511.402	Hydrophilic surface: 101.473

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.