MMsINC Database Search


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MMsINC code: MMs00521818

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O1C(C)(C)C(O)(N(CCc2c3cc(ccc3[nH]c2)C)C1=O)C

InChI:

InChI=1/C17H22N2O3/c1-11-5-6-14-13(9-11)12(10-18-14)7-8-19-15(20)22-16(2,3)17(19,4)21/h5-6,9-10,18,21H,7-8H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2669 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.31102	SlogP: 2.95809	Reactive groups: 0

Topological Properties
Globularity: 0.0612428	Sterimol/B1: 2.00416	Sterimol/B2: 3.39954	Sterimol/B3: 3.74525
Sterimol/B4: 7.51021	Sterimol/L: 15.2175

Surface and Volume Properties
Accessible surface: 540.759	Positive charged surface: 330.77	Negative charged surface: 205.491	Volume: 297.875
Hydrophobic surface: 362.138	Hydrophilic surface: 178.621

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