MMsINC Database Search


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MMsINC code: MMs00577163

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCN1C=C(C)C(=O)N(Cc2ccccc2)C1=O)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2252 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.77848	SlogP: 4.31684	Reactive groups: 0

Topological Properties
Globularity: 0.102144	Sterimol/B1: 3.4018	Sterimol/B2: 4.38736	Sterimol/B3: 4.94786
Sterimol/B4: 6.59749	Sterimol/L: 17.7699

Surface and Volume Properties
Accessible surface: 654.768	Positive charged surface: 407.738	Negative charged surface: 247.029	Volume: 365
Hydrophobic surface: 608.257	Hydrophilic surface: 46.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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.