MMsINC Database Search


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MMsINC code: MMs02011233

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C(C(=O)NCC(C)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C16H20N2O2/c1-10(2)9-17-16(20)15(19)14-11(3)18(4)13-8-6-5-7-12(13)14/h5-8,10H,9H2,1-4H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3891 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.09041	SlogP: 2.80082	Reactive groups: 0

Topological Properties
Globularity: 0.052345	Sterimol/B1: 2.05283	Sterimol/B2: 3.44266	Sterimol/B3: 3.603
Sterimol/B4: 8.56094	Sterimol/L: 15.3948

Surface and Volume Properties
Accessible surface: 544.711	Positive charged surface: 343.218	Negative charged surface: 197.34	Volume: 280.125
Hydrophobic surface: 432.443	Hydrophilic surface: 112.268

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