MMsINC Database Search


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MMsINC code: MMs00727401

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(Nc1ccc(cc1)CCCC)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C22H28N2O2/c1-3-5-7-17-9-13-20(14-10-17)24-22(26)18-11-15-19(16-12-18)23-21(25)8-6-4-2/h9-16H,3-8H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8572 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -6.81611	SlogP: 5.41017	Reactive groups: 0

Topological Properties
Globularity: 0.018835	Sterimol/B1: 2.29828	Sterimol/B2: 2.56921	Sterimol/B3: 4.36919
Sterimol/B4: 6.67029	Sterimol/L: 24.7341

Surface and Volume Properties
Accessible surface: 700.297	Positive charged surface: 472.588	Negative charged surface: 227.709	Volume: 371
Hydrophobic surface: 573.85	Hydrophilic surface: 126.447

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: 1

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Ions/Tautomers related molecules: no related molecules available.