MMsINC Database Search


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MMsINC code: MMs03541836

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(N1CCC(CC1)c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C20H20N2O/c23-20(16-6-2-1-3-7-16)22-12-10-15(11-13-22)18-14-21-19-9-5-4-8-17(18)19/h1-9,14-15,21H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5771 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -3.97123	SlogP: 4.1877	Reactive groups: 0

Topological Properties
Globularity: 0.104254	Sterimol/B1: 2.18951	Sterimol/B2: 3.4553	Sterimol/B3: 4.521
Sterimol/B4: 5.90378	Sterimol/L: 16.9307

Surface and Volume Properties
Accessible surface: 557.584	Positive charged surface: 339.777	Negative charged surface: 212.96	Volume: 310.25
Hydrophobic surface: 481.001	Hydrophilic surface: 76.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.