MMsINC Database Search


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MMsINC code: MMs00323235

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

o1nc(nc1CCC(=O)NCC)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H23N3O2/c1-5-18-14(21)10-11-15-19-16(20-22-15)12-6-8-13(9-7-12)17(2,3)4/h6-9H,5,10-11H2,1-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4333 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -5.62004	SlogP: 3.10277	Reactive groups: 0

Topological Properties
Globularity: 0.0353548	Sterimol/B1: 2.57387	Sterimol/B2: 2.78114	Sterimol/B3: 4.1862
Sterimol/B4: 5.87301	Sterimol/L: 20.0538

Surface and Volume Properties
Accessible surface: 601.448	Positive charged surface: 399.988	Negative charged surface: 201.46	Volume: 309.5
Hydrophobic surface: 431.165	Hydrophilic surface: 170.283

Pharmacophoric Properties
Hydrogen bond donors: 1	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.