MMsINC Database Search


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MMsINC code: MMs01380199

Type: Neutral
Formula: C₁₆H₂₅N₃O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NN1C(CCCC1C)C

InChI:

InChI=1/C16H25N3O2/c1-9-7-6-8-10(2)19(9)18-16(21)15-11(3)14(13(5)20)12(4)17-15/h9-10,17H,6-8H2,1-5H3,(H,18,21)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8663 kcal/mol

Physical Properties
Molecular Weight: 291.395 g/mol	logS: -2.09472	SlogP: 2.74184	Reactive groups: 0

Topological Properties
Globularity: 0.0998793	Sterimol/B1: 2.0625	Sterimol/B2: 2.57455	Sterimol/B3: 5.66486
Sterimol/B4: 7.02935	Sterimol/L: 15.8251

Surface and Volume Properties
Accessible surface: 550.034	Positive charged surface: 360.975	Negative charged surface: 189.058	Volume: 300.5
Hydrophobic surface: 431.001	Hydrophilic surface: 119.033

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

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.