MMsINC Database Search


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MMsINC code: MMs02023423

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(C(=O)N1CCCCC1CC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H22N2O2/c1-3-13-8-6-7-11-20(13)18(22)17(21)16-12(2)19-15-10-5-4-9-14(15)16/h4-5,9-10,13,19H,3,6-8,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6756 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.64279	SlogP: 3.45012	Reactive groups: 0

Topological Properties
Globularity: 0.0819465	Sterimol/B1: 2.63353	Sterimol/B2: 3.04067	Sterimol/B3: 4.03408
Sterimol/B4: 6.88095	Sterimol/L: 15.2131

Surface and Volume Properties
Accessible surface: 529.027	Positive charged surface: 339.793	Negative charged surface: 183.261	Volume: 298.375
Hydrophobic surface: 436.868	Hydrophilic surface: 92.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.