MMsINC Database Search


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MMsINC code: MMs00073270

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C)c1NCC(O)C)CC

InChI:

InChI=1/C16H20N2O3/c1-4-21-16(20)13-9-17-14-6-5-10(2)7-12(14)15(13)18-8-11(3)19/h5-7,9,11,19H,4,8H2,1-3H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.049 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.07741	SlogP: 2.51262	Reactive groups: 0

Topological Properties
Globularity: 0.054612	Sterimol/B1: 2.94892	Sterimol/B2: 3.14532	Sterimol/B3: 4.41029
Sterimol/B4: 7.96121	Sterimol/L: 15.6402

Surface and Volume Properties
Accessible surface: 553.994	Positive charged surface: 393.492	Negative charged surface: 156.039	Volume: 285.375
Hydrophobic surface: 408.349	Hydrophilic surface: 145.645

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.