MMsINC Database Search


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MMsINC code: MMs02564346

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(N(CC)c1ccccc1)CCCCC(=O)N(CC)c1ccccc1

InChI:

InChI=1/C22H28N2O2/c1-3-23(19-13-7-5-8-14-19)21(25)17-11-12-18-22(26)24(4-2)20-15-9-6-10-16-20/h5-10,13-16H,3-4,11-12,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7817 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.19322	SlogP: 4.653	Reactive groups: 0

Topological Properties
Globularity: 0.0476937	Sterimol/B1: 2.52952	Sterimol/B2: 3.36179	Sterimol/B3: 4.14807
Sterimol/B4: 8.07046	Sterimol/L: 20.6547

Surface and Volume Properties
Accessible surface: 679.115	Positive charged surface: 438.63	Negative charged surface: 240.485	Volume: 375
Hydrophobic surface: 585.969	Hydrophilic surface: 93.146

Pharmacophoric Properties
Hydrogen bond donors: 0	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.