MMsINC Database Search


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MMsINC code: MMs02457015

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(Nc1ccccc1)CCCCCCCCC(=O)Nc1ccccc1

InChI:

InChI=1/C22H28N2O2/c25-21(23-19-13-7-5-8-14-19)17-11-3-1-2-4-12-18-22(26)24-20-15-9-6-10-16-20/h5-10,13-16H,1-4,11-12,17-18H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6109 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.81166	SlogP: 5.3846	Reactive groups: 0

Topological Properties
Globularity: 0.0120107	Sterimol/B1: 2.73891	Sterimol/B2: 2.91093	Sterimol/B3: 2.9561
Sterimol/B4: 4.65328	Sterimol/L: 25.7444

Surface and Volume Properties
Accessible surface: 719.6	Positive charged surface: 487.614	Negative charged surface: 231.987	Volume: 370.25
Hydrophobic surface: 633.136	Hydrophilic surface: 86.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.