MMsINC Database Search


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MMsINC code: MMs03955318

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCOc1ccc(cc1)\C=C(\C(=O)N)/C#N)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C22H24N2O3/c1-15(2)20-9-4-16(3)12-21(20)27-11-10-26-19-7-5-17(6-8-19)13-18(14-23)22(24)25/h4-9,12-13,15H,10-11H2,1-3H3,(H2,24,25)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.149 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -6.08971	SlogP: 3.9685	Reactive groups: 1

Topological Properties
Globularity: 0.0581516	Sterimol/B1: 2.2605	Sterimol/B2: 4.32758	Sterimol/B3: 4.37596
Sterimol/B4: 8.15459	Sterimol/L: 19.9773

Surface and Volume Properties
Accessible surface: 688.555	Positive charged surface: 432.802	Negative charged surface: 255.752	Volume: 368.875
Hydrophobic surface: 486.054	Hydrophilic surface: 202.501

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.