MMsINC Database Search


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MMsINC code: MMs00281357

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O1c2c(N(CC(=O)NC3CCCCC3)C1=O)cccc2

InChI:

InChI=1/C15H18N2O3/c18-14(16-11-6-2-1-3-7-11)10-17-12-8-4-5-9-13(12)20-15(17)19/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.923 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.70008	SlogP: 2.4543	Reactive groups: 0

Topological Properties
Globularity: 0.0652018	Sterimol/B1: 2.42403	Sterimol/B2: 2.70925	Sterimol/B3: 3.88055
Sterimol/B4: 6.93099	Sterimol/L: 14.8608

Surface and Volume Properties
Accessible surface: 507.605	Positive charged surface: 335.64	Negative charged surface: 171.965	Volume: 264.375
Hydrophobic surface: 402.869	Hydrophilic surface: 104.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.