MMsINC Database Search


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MMsINC code: MMs00758041

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1CCCC1C(=O)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C16H20N2O3/c1-20-12-4-5-14-13(9-12)11(10-18-14)6-7-17-16(19)15-3-2-8-21-15/h4-5,9-10,15,18H,2-3,6-8H2,1H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6954 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.62778	SlogP: 2.01417	Reactive groups: 0

Topological Properties
Globularity: 0.0385117	Sterimol/B1: 2.55383	Sterimol/B2: 3.23657	Sterimol/B3: 3.58685
Sterimol/B4: 8.73626	Sterimol/L: 15.9203

Surface and Volume Properties
Accessible surface: 563.748	Positive charged surface: 410.361	Negative charged surface: 147.828	Volume: 282.125
Hydrophobic surface: 443.865	Hydrophilic surface: 119.883

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.