MMsINC Database Search


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MMsINC code: MMs03884613

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O1CCCC1COCC(O)Cn1c2c(nc1CC)cccc2

InChI:

InChI=1/C17H24N2O3/c1-2-17-18-15-7-3-4-8-16(15)19(17)10-13(20)11-21-12-14-6-5-9-22-14/h3-4,7-8,13-14,20H,2,5-6,9-12H2,1H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5855 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.52777	SlogP: 2.42157	Reactive groups: 0

Topological Properties
Globularity: 0.0523469	Sterimol/B1: 2.46266	Sterimol/B2: 3.05516	Sterimol/B3: 3.80139
Sterimol/B4: 9.03176	Sterimol/L: 17.1042

Surface and Volume Properties
Accessible surface: 590.38	Positive charged surface: 431.455	Negative charged surface: 158.925	Volume: 310.625
Hydrophobic surface: 495.794	Hydrophilic surface: 94.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.