MMsINC Database Search


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MMsINC code: MMs00112995

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NNC(=O)\C=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H22N2O3/c1-14(2)16-7-4-15(5-8-16)6-13-19(23)21-22-20(24)17-9-11-18(25-3)12-10-17/h4-14H,1-3H3,(H,21,23)(H,22,24)/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5172 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -5.64396	SlogP: 3.293	Reactive groups: 0

Topological Properties
Globularity: 0.0112626	Sterimol/B1: 2.37437	Sterimol/B2: 3.83814	Sterimol/B3: 4.87486
Sterimol/B4: 5.19367	Sterimol/L: 22.4881

Surface and Volume Properties
Accessible surface: 651.673	Positive charged surface: 393.324	Negative charged surface: 258.349	Volume: 341.375
Hydrophobic surface: 496.105	Hydrophilic surface: 155.568

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.