MMsINC Database Search


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MMsINC code: MMs02011184

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(C(=O)N1CCCCCC1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C18H22N2O2/c1-13-16(14-9-5-6-10-15(14)19(13)2)17(21)18(22)20-11-7-3-4-8-12-20/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1129 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.20959	SlogP: 3.43122	Reactive groups: 0

Topological Properties
Globularity: 0.0884725	Sterimol/B1: 1.96984	Sterimol/B2: 3.51361	Sterimol/B3: 4.39066
Sterimol/B4: 8.47922	Sterimol/L: 14.4016

Surface and Volume Properties
Accessible surface: 525.247	Positive charged surface: 351.621	Negative charged surface: 170.287	Volume: 299.5
Hydrophobic surface: 472.508	Hydrophilic surface: 52.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.