MMsINC Database Search


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MMsINC code: MMs01794186

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C22H24N2O3/c1-15-4-7-19-18(12-15)17(14-24-19)10-11-23-22(25)9-6-16-5-8-20(26-2)21(13-16)27-3/h4-9,12-14,24H,10-11H2,1-3H3,(H,23,25)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9802 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.73078	SlogP: 3.86559	Reactive groups: 0

Topological Properties
Globularity: 0.0669392	Sterimol/B1: 2.23702	Sterimol/B2: 2.68314	Sterimol/B3: 6.29403
Sterimol/B4: 6.48409	Sterimol/L: 20.6909

Surface and Volume Properties
Accessible surface: 692.985	Positive charged surface: 471.084	Negative charged surface: 217.403	Volume: 365.75
Hydrophobic surface: 574.883	Hydrophilic surface: 118.102

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.