MMsINC Database Search


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MMsINC code: MMs00175723

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

o1cccc1CNC(=O)Cn1cc(c2c1cccc2)C(=O)C1CCCCC1

InChI:

InChI=1/C22H24N2O3/c25-21(23-13-17-9-6-12-27-17)15-24-14-19(18-10-4-5-11-20(18)24)22(26)16-7-2-1-3-8-16/h4-6,9-12,14,16H,1-3,7-8,13,15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8708 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.42026	SlogP: 4.8465	Reactive groups: 0

Topological Properties
Globularity: 0.0509908	Sterimol/B1: 2.47707	Sterimol/B2: 3.517	Sterimol/B3: 3.93705
Sterimol/B4: 10.2688	Sterimol/L: 18.3906

Surface and Volume Properties
Accessible surface: 660.932	Positive charged surface: 403.881	Negative charged surface: 251.207	Volume: 358.625
Hydrophobic surface: 572.708	Hydrophilic surface: 88.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.