MMsINC Database Search


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MMsINC code: MMs01141091

Type: Neutral
Formula: C₂₂H₃₆N₂O₃

SMILES:

o1c(C)c(cc1C)C(=O)N(CCCCCC)CCC(=O)NC1CCCCC1

InChI:

InChI=1/C22H36N2O3/c1-4-5-6-10-14-24(22(26)20-16-17(2)27-18(20)3)15-13-21(25)23-19-11-8-7-9-12-19/h16,19H,4-15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5444 kcal/mol

Physical Properties
Molecular Weight: 376.541 g/mol	logS: -5.25072	SlogP: 4.75794	Reactive groups: 0

Topological Properties
Globularity: 0.0892361	Sterimol/B1: 3.09234	Sterimol/B2: 4.02226	Sterimol/B3: 5.07521
Sterimol/B4: 9.93618	Sterimol/L: 19.0907

Surface and Volume Properties
Accessible surface: 746.508	Positive charged surface: 546.54	Negative charged surface: 199.968	Volume: 402.75
Hydrophobic surface: 654.026	Hydrophilic surface: 92.482

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: 0

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Ions/Tautomers related molecules: no related molecules available.