MMsINC Database Search


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MMsINC code: MMs03414610

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C(=O)CC(C)(C)C)c1ccc(cc1)\C=C(\C(=O)NCCCC)/C#N

InChI:

InChI=1/C20H26N2O3/c1-5-6-11-22-19(24)16(14-21)12-15-7-9-17(10-8-15)25-18(23)13-20(2,3)4/h7-10,12H,5-6,11,13H2,1-4H3,(H,22,24)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.464 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -5.56894	SlogP: 3.85148	Reactive groups: 0

Topological Properties
Globularity: 0.0479787	Sterimol/B1: 2.5591	Sterimol/B2: 3.45628	Sterimol/B3: 3.55408
Sterimol/B4: 10.1657	Sterimol/L: 16.5747

Surface and Volume Properties
Accessible surface: 671.348	Positive charged surface: 445.497	Negative charged surface: 225.85	Volume: 352.75
Hydrophobic surface: 480.618	Hydrophilic surface: 190.73

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.