MMsINC Database Search


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MMsINC code: MMs00257326

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C1N(CCCCCC(=O)Nc2ccccc2CC)C(=O)c2c1cccc2

InChI:

InChI=1/C22H24N2O3/c1-2-16-10-5-8-13-19(16)23-20(25)14-4-3-9-15-24-21(26)17-11-6-7-12-18(17)22(24)27/h5-8,10-13H,2-4,9,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6206 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.09408	SlogP: 4.04407	Reactive groups: 0

Topological Properties
Globularity: 0.0338078	Sterimol/B1: 2.52665	Sterimol/B2: 3.73922	Sterimol/B3: 4.4813
Sterimol/B4: 7.41441	Sterimol/L: 20.6915

Surface and Volume Properties
Accessible surface: 667.682	Positive charged surface: 416.322	Negative charged surface: 251.36	Volume: 362.375
Hydrophobic surface: 540.341	Hydrophilic surface: 127.341

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.