MMsINC Database Search


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MMsINC code: MMs01330880

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O(CCCCCC)c1ccc(cc1)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C16H20N2O2/c1-2-3-4-5-10-20-15-8-6-13(7-9-15)11-14(12-17)16(18)19/h6-9,11H,2-5,10H2,1H3,(H2,18,19)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2657 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -4.6548	SlogP: 3.03798	Reactive groups: 1

Topological Properties
Globularity: 0.0139729	Sterimol/B1: 2.65061	Sterimol/B2: 3.01131	Sterimol/B3: 3.55904
Sterimol/B4: 5.60852	Sterimol/L: 19.4124

Surface and Volume Properties
Accessible surface: 566.744	Positive charged surface: 371.746	Negative charged surface: 194.998	Volume: 283.875
Hydrophobic surface: 377.344	Hydrophilic surface: 189.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.