MMsINC Database Search


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MMsINC code: MMs01592546

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=C(/C(=O)NCCCC)\C#N

InChI:

InChI=1/C21H22N2O2/c1-2-3-12-23-21(24)19(15-22)13-18-10-7-11-20(14-18)25-16-17-8-5-4-6-9-17/h4-11,13-14H,2-3,12,16H2,1H3,(H,23,24)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.796 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.28627	SlogP: 4.35528	Reactive groups: 0

Topological Properties
Globularity: 0.0307102	Sterimol/B1: 3.32431	Sterimol/B2: 3.45907	Sterimol/B3: 4.03322
Sterimol/B4: 8.72938	Sterimol/L: 19.0028

Surface and Volume Properties
Accessible surface: 664.47	Positive charged surface: 405.191	Negative charged surface: 259.279	Volume: 344.625
Hydrophobic surface: 535.415	Hydrophilic surface: 129.055

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.