MMsINC Database Search


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MMsINC code: MMs00074292

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)c1cnc2c(cccc2C)c1NCC(O)C)CC

InChI:

InChI=1/C16H20N2O3/c1-4-21-16(20)13-9-18-14-10(2)6-5-7-12(14)15(13)17-8-11(3)19/h5-7,9,11,19H,4,8H2,1-3H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.083 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.76396	SlogP: 2.51262	Reactive groups: 0

Topological Properties
Globularity: 0.062174	Sterimol/B1: 2.78066	Sterimol/B2: 2.95805	Sterimol/B3: 3.34138
Sterimol/B4: 9.57941	Sterimol/L: 14.6366

Surface and Volume Properties
Accessible surface: 538.54	Positive charged surface: 380.663	Negative charged surface: 154.116	Volume: 284.625
Hydrophobic surface: 404.858	Hydrophilic surface: 133.682

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.