MMsINC Database Search


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MMsINC code: MMs01211036

Type: Neutral
Formula: C₁₆H₂₆N₂O

SMILES:

O=C(NCC(C)C)c1n(CC=C)c(C)c(CC)c1C

InChI:

InChI=1/C16H26N2O/c1-7-9-18-13(6)14(8-2)12(5)15(18)16(19)17-10-11(3)4/h7,11H,1,8-10H2,2-6H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9471 kcal/mol

Physical Properties
Molecular Weight: 262.397 g/mol	logS: -2.39769	SlogP: 3.50551	Reactive groups: 0

Topological Properties
Globularity: 0.110119	Sterimol/B1: 2.16137	Sterimol/B2: 2.44968	Sterimol/B3: 5.08178
Sterimol/B4: 9.14567	Sterimol/L: 13.9014

Surface and Volume Properties
Accessible surface: 552.131	Positive charged surface: 372.125	Negative charged surface: 180.005	Volume: 295.5
Hydrophobic surface: 402.455	Hydrophilic surface: 149.676

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