MMsINC Database Search


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MMsINC code: MMs01677745

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(CC(=O)N(C(C)C)CC(=O)N)c1c(cccc1C)C

InChI:

InChI=1/C15H22N2O3/c1-10(2)17(8-13(16)18)14(19)9-20-15-11(3)6-5-7-12(15)4/h5-7,10H,8-9H2,1-4H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7374 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.75576	SlogP: 1.40454	Reactive groups: 0

Topological Properties
Globularity: 0.134704	Sterimol/B1: 2.35045	Sterimol/B2: 3.95516	Sterimol/B3: 4.35225
Sterimol/B4: 7.17337	Sterimol/L: 14.7928

Surface and Volume Properties
Accessible surface: 533.864	Positive charged surface: 336.717	Negative charged surface: 197.147	Volume: 283.125
Hydrophobic surface: 370.196	Hydrophilic surface: 163.668

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.