MMsINC Database Search


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MMsINC code: MMs00464592

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

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

InChI:

InChI=1/C18H22N2O4/c1-11(2)9-10-19-16(22)14-7-8-15(21)20(14)17-12-5-3-4-6-13(12)18(23)24-17/h3-6,11,14,17H,7-10H2,1-2H3,(H,19,22)/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5959 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.80084	SlogP: 2.1044	Reactive groups: 0

Topological Properties
Globularity: 0.0944334	Sterimol/B1: 2.71254	Sterimol/B2: 3.34249	Sterimol/B3: 5.85288
Sterimol/B4: 6.97093	Sterimol/L: 16.9434

Surface and Volume Properties
Accessible surface: 591.698	Positive charged surface: 377.187	Negative charged surface: 214.51	Volume: 317.5
Hydrophobic surface: 430.366	Hydrophilic surface: 161.332

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.