MMsINC Database Search


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MMsINC code: MMs01113609

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCOc1cc(ccc1)\C=C(\C(=O)N)/C#N)c1cc(ccc1C(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.26 kcal/mol

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

Topological Properties
Globularity: 0.150375	Sterimol/B1: 2.15038	Sterimol/B2: 3.82891	Sterimol/B3: 6.32951
Sterimol/B4: 7.61604	Sterimol/L: 16.9633

Surface and Volume Properties
Accessible surface: 687.749	Positive charged surface: 430.689	Negative charged surface: 257.06	Volume: 366.75
Hydrophobic surface: 486.961	Hydrophilic surface: 200.788

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.