MMsINC Database Search


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MMsINC code: MMs03139653

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

o1c(ccc1COc1cc(ccc1C)C(C)C)C(=O)NN

InChI:

InChI=1/C16H20N2O3/c1-10(2)12-5-4-11(3)15(8-12)20-9-13-6-7-14(21-13)16(19)18-17/h4-8,10H,9,17H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0593 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -5.00453	SlogP: 3.16032	Reactive groups: 0

Topological Properties
Globularity: 0.104559	Sterimol/B1: 2.18838	Sterimol/B2: 4.00163	Sterimol/B3: 4.83616
Sterimol/B4: 7.32567	Sterimol/L: 16.3342

Surface and Volume Properties
Accessible surface: 575.515	Positive charged surface: 373.035	Negative charged surface: 202.48	Volume: 285.875
Hydrophobic surface: 385.622	Hydrophilic surface: 189.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.