MMsINC Database Search


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MMsINC code: MMs01795189

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O1C(N2C(CCC2=O)C(=O)NCCCCC)c2c(cccc2)C1=O

InChI:

InChI=1/C18H22N2O4/c1-2-3-6-11-19-16(22)14-9-10-15(21)20(14)17-12-7-4-5-8-13(12)18(23)24-17/h4-5,7-8,14,17H,2-3,6,9-11H2,1H3,(H,19,22)/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0504 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.80084	SlogP: 2.2485	Reactive groups: 0

Topological Properties
Globularity: 0.0615344	Sterimol/B1: 3.8282	Sterimol/B2: 3.86909	Sterimol/B3: 4.15894
Sterimol/B4: 5.31951	Sterimol/L: 19.5059

Surface and Volume Properties
Accessible surface: 598.513	Positive charged surface: 391.138	Negative charged surface: 207.374	Volume: 317.25
Hydrophobic surface: 453.382	Hydrophilic surface: 145.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.