MMsINC Database Search


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MMsINC code: MMs00971488

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

o1nc(cc1-c1ccc(OC)cc1)CCCC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C22H24N2O3/c1-15-11-16(2)13-19(12-15)23-22(25)6-4-5-18-14-21(27-24-18)17-7-9-20(26-3)10-8-17/h7-14H,4-6H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.48 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.6927	SlogP: 4.92841	Reactive groups: 0

Topological Properties
Globularity: 0.0351752	Sterimol/B1: 2.45147	Sterimol/B2: 2.46463	Sterimol/B3: 5.69417
Sterimol/B4: 6.33367	Sterimol/L: 23.072

Surface and Volume Properties
Accessible surface: 697.162	Positive charged surface: 458.771	Negative charged surface: 238.391	Volume: 365.75
Hydrophobic surface: 623.606	Hydrophilic surface: 73.556

Pharmacophoric Properties
Hydrogen bond donors: 1	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.