MMsINC Database Search


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MMsINC code: MMs00606172

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=Cc1c2c(n(CC(=O)Nc3ccc(cc3C)C)c1C)cccc2

InChI:

InChI=1/C20H20N2O2/c1-13-8-9-18(14(2)10-13)21-20(24)11-22-15(3)17(12-23)16-6-4-5-7-19(16)22/h4-10,12H,11H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9687 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.51911	SlogP: 4.28416	Reactive groups: 1

Topological Properties
Globularity: 0.145931	Sterimol/B1: 2.27881	Sterimol/B2: 4.46158	Sterimol/B3: 6.05449
Sterimol/B4: 6.33579	Sterimol/L: 15.9636

Surface and Volume Properties
Accessible surface: 593.944	Positive charged surface: 348.464	Negative charged surface: 239.802	Volume: 323.375
Hydrophobic surface: 509.581	Hydrophilic surface: 84.363

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.