MMsINC Database Search


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MMsINC code: MMs00278437

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(C(=O)N(CC)C1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H22N2O2/c1-2-20(13-8-4-3-5-9-13)18(22)17(21)15-12-19-16-11-7-6-10-14(15)16/h6-7,10-13,19H,2-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5994 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.84462	SlogP: 3.5318	Reactive groups: 0

Topological Properties
Globularity: 0.0602161	Sterimol/B1: 2.51708	Sterimol/B2: 3.23389	Sterimol/B3: 4.29825
Sterimol/B4: 7.77045	Sterimol/L: 16.1811

Surface and Volume Properties
Accessible surface: 544.054	Positive charged surface: 362.611	Negative charged surface: 175.507	Volume: 296.25
Hydrophobic surface: 455.919	Hydrophilic surface: 88.135

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.