MMsINC Database Search


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MMsINC code: MMs00193505

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC(=O)N1CCC(CC1)C(=O)N)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H20N2O3/c19-18(22)14-7-9-20(10-8-14)17(21)12-23-16-6-5-13-3-1-2-4-15(13)11-16/h1-6,11,14H,7-10,12H2,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2817 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.96714	SlogP: 1.9425	Reactive groups: 0

Topological Properties
Globularity: 0.0262035	Sterimol/B1: 3.19841	Sterimol/B2: 3.2787	Sterimol/B3: 3.65686
Sterimol/B4: 5.32014	Sterimol/L: 17.9626

Surface and Volume Properties
Accessible surface: 569.752	Positive charged surface: 356.158	Negative charged surface: 202.522	Volume: 300.75
Hydrophobic surface: 427.783	Hydrophilic surface: 141.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.