MMsINC Database Search


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MMsINC code: MMs00519018

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O1C2(CCCCC2)C(O)(N(CC(=O)Nc2ccc(cc2)C)C1=O)C

InChI:

InChI=1/C18H24N2O4/c1-13-6-8-14(9-7-13)19-15(21)12-20-16(22)24-18(17(20,2)23)10-4-3-5-11-18/h6-9,23H,3-5,10-12H2,1-2H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7853 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -4.0049	SlogP: 2.79712	Reactive groups: 0

Topological Properties
Globularity: 0.0598001	Sterimol/B1: 3.03975	Sterimol/B2: 3.08493	Sterimol/B3: 5.12245
Sterimol/B4: 5.89225	Sterimol/L: 17.3906

Surface and Volume Properties
Accessible surface: 584.766	Positive charged surface: 387.424	Negative charged surface: 197.342	Volume: 321
Hydrophobic surface: 461.903	Hydrophilic surface: 122.863

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.