MMsINC Database Search


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MMsINC code: MMs00122255

Type: Neutral
Formula: C₁₉H₂₄N₂O₃

SMILES:

O1c2c(ccc(N(CC)CC)c2)C(N2CCCCC2)=C(C=O)C1=O

InChI:

InChI=1/C19H24N2O3/c1-3-20(4-2)14-8-9-15-17(12-14)24-19(23)16(13-22)18(15)21-10-6-5-7-11-21/h8-9,12-13H,3-7,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7601 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.11256	SlogP: 2.8477	Reactive groups: 1

Topological Properties
Globularity: 0.077993	Sterimol/B1: 2.50036	Sterimol/B2: 2.66906	Sterimol/B3: 4.56327
Sterimol/B4: 8.85112	Sterimol/L: 13.831

Surface and Volume Properties
Accessible surface: 565.457	Positive charged surface: 395.38	Negative charged surface: 170.077	Volume: 327.875
Hydrophobic surface: 379.662	Hydrophilic surface: 185.795

Pharmacophoric Properties
Hydrogen bond donors: 0	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.