MMsINC Database Search


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MMsINC code: MMs00886287

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O(CC(=O)NCCCc1nc2c(n1CCC)cccc2)C

InChI:

InChI=1/C16H23N3O2/c1-3-11-19-14-8-5-4-7-13(14)18-15(19)9-6-10-17-16(20)12-21-2/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4125 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -2.6114	SlogP: 2.40787	Reactive groups: 0

Topological Properties
Globularity: 0.0629666	Sterimol/B1: 2.04615	Sterimol/B2: 2.97105	Sterimol/B3: 3.844
Sterimol/B4: 8.68178	Sterimol/L: 18.4695

Surface and Volume Properties
Accessible surface: 585.793	Positive charged surface: 427.666	Negative charged surface: 158.127	Volume: 299.875
Hydrophobic surface: 474.433	Hydrophilic surface: 111.36

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.