MMsINC Database Search


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MMsINC code: MMs00771158

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)\C=C\c1ccccc1)\C(=O)NCC

InChI:

InChI=1/C21H22N2O3/c1-3-22-21(25)19(15-17-9-12-18(26-2)13-10-17)23-20(24)14-11-16-7-5-4-6-8-16/h4-15H,3H2,1-2H3,(H,22,25)(H,23,24)/b14-11+,19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.328 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.92626	SlogP: 3.0018	Reactive groups: 0

Topological Properties
Globularity: 0.039491	Sterimol/B1: 2.20426	Sterimol/B2: 2.45166	Sterimol/B3: 5.20439
Sterimol/B4: 7.58843	Sterimol/L: 20.6408

Surface and Volume Properties
Accessible surface: 645.72	Positive charged surface: 404.022	Negative charged surface: 241.698	Volume: 351.75
Hydrophobic surface: 541.972	Hydrophilic surface: 103.748

Pharmacophoric Properties
Hydrogen bond donors: 2	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.