MMsINC Database Search


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MMsINC code: MMs02011234

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C(C(=O)NC(CC)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C16H20N2O2/c1-5-10(2)17-16(20)15(19)14-11(3)18(4)13-9-7-6-8-12(13)14/h6-10H,5H2,1-4H3,(H,17,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9396 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.21585	SlogP: 2.94332	Reactive groups: 0

Topological Properties
Globularity: 0.0536005	Sterimol/B1: 3.37166	Sterimol/B2: 3.49796	Sterimol/B3: 3.74279
Sterimol/B4: 6.94628	Sterimol/L: 14.2614

Surface and Volume Properties
Accessible surface: 531.246	Positive charged surface: 334.58	Negative charged surface: 192.634	Volume: 281
Hydrophobic surface: 425.911	Hydrophilic surface: 105.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.