MMsINC Database Search


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MMsINC code: MMs00826453

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O(\N=C(\N)/c1ccc(cc1)C)C(=O)CCC1CCCC1

InChI:

InChI=1/C16H22N2O2/c1-12-6-9-14(10-7-12)16(17)18-20-15(19)11-8-13-4-2-3-5-13/h6-7,9-10,13H,2-5,8,11H2,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5828 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -5.31744	SlogP: 3.12892	Reactive groups: 0

Topological Properties
Globularity: 0.0215701	Sterimol/B1: 2.72953	Sterimol/B2: 3.16077	Sterimol/B3: 3.43922
Sterimol/B4: 5.73076	Sterimol/L: 18.9459

Surface and Volume Properties
Accessible surface: 566.24	Positive charged surface: 388.285	Negative charged surface: 177.955	Volume: 284.75
Hydrophobic surface: 460.779	Hydrophilic surface: 105.461

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.