MMsINC Database Search


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MMsINC code: MMs01592431

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)\C(=C\c1ccccc1C)\C#N

InChI:

InChI=1/C21H22N2O3/c1-15-6-4-5-7-17(15)13-18(14-22)21(24)23-11-10-16-8-9-19(25-2)20(12-16)26-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,24)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.402 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.82784	SlogP: 3.27807	Reactive groups: 0

Topological Properties
Globularity: 0.048806	Sterimol/B1: 2.53718	Sterimol/B2: 3.54562	Sterimol/B3: 5.84789
Sterimol/B4: 5.97525	Sterimol/L: 20.6709

Surface and Volume Properties
Accessible surface: 657.418	Positive charged surface: 441.353	Negative charged surface: 216.065	Volume: 352.75
Hydrophobic surface: 542.183	Hydrophilic surface: 115.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.