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MMsINC code: MMs01949135

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NCCc1[nH]cnc1

InChI:

InChI=1/C16H21N3O3/c1-3-21-14-6-5-12(9-15(14)22-4-2)16(20)18-8-7-13-10-17-11-19-13/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4849 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.8727	SlogP: 2.17957	Reactive groups: 0

Topological Properties
Globularity: 0.0253861	Sterimol/B1: 2.56515	Sterimol/B2: 3.17522	Sterimol/B3: 3.73654
Sterimol/B4: 9.20108	Sterimol/L: 18.0814

Surface and Volume Properties
Accessible surface: 606.226	Positive charged surface: 458.78	Negative charged surface: 147.446	Volume: 300.125
Hydrophobic surface: 456.521	Hydrophilic surface: 149.705

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01949136
IBS-ZINC05452377