MMsINC Database Search


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MMsINC code: MMs03884612

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)=65.5455 kcal/mol

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

Topological Properties
Globularity: 0.0644922	Sterimol/B1: 2.3982	Sterimol/B2: 2.64326	Sterimol/B3: 4.55277
Sterimol/B4: 8.83759	Sterimol/L: 17.2436

Surface and Volume Properties
Accessible surface: 595.153	Positive charged surface: 434.498	Negative charged surface: 160.655	Volume: 310.25
Hydrophobic surface: 498.65	Hydrophilic surface: 96.503

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.