MMsINC Database Search


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MMsINC code: MMs01734670

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O(C)c1c(cccc1OC)C(O)c1n(C)c(nc1)CCC

InChI:

InChI=1/C16H22N2O3/c1-5-7-14-17-10-12(18(14)2)15(19)11-8-6-9-13(20-3)16(11)21-4/h6,8-10,15,19H,5,7H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0611 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.38499	SlogP: 2.92617	Reactive groups: 0

Topological Properties
Globularity: 0.157625	Sterimol/B1: 2.69633	Sterimol/B2: 4.50851	Sterimol/B3: 5.3755
Sterimol/B4: 6.05669	Sterimol/L: 15.5658

Surface and Volume Properties
Accessible surface: 522.995	Positive charged surface: 404.262	Negative charged surface: 118.734	Volume: 291.375
Hydrophobic surface: 435.036	Hydrophilic surface: 87.959

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

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.