MMsINC Database Search


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MMsINC code: MMs02612705

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

Oc1ccccc1C(=O)N1CCC(CC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20N2O2/c23-19-8-4-2-6-16(19)20(24)22-11-9-14(10-12-22)17-13-21-18-7-3-1-5-15(17)18/h1-8,13-14,21,23H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3781 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.60928	SlogP: 3.8933	Reactive groups: 0

Topological Properties
Globularity: 0.111841	Sterimol/B1: 2.46858	Sterimol/B2: 3.4764	Sterimol/B3: 5.16802
Sterimol/B4: 5.86384	Sterimol/L: 16.7587

Surface and Volume Properties
Accessible surface: 564.924	Positive charged surface: 348.403	Negative charged surface: 212.877	Volume: 313.125
Hydrophobic surface: 451.185	Hydrophilic surface: 113.739

Pharmacophoric Properties
Hydrogen bond donors: 2	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.