MMsINC Database Search


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MMsINC code: MMs01518697

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C(=O)c1c2CCCCCc2nc2c1cccc2)CC(=O)N1CCCCC1

InChI:

InChI=1/C22H26N2O3/c25-20(24-13-7-2-8-14-24)15-27-22(26)21-16-9-3-1-4-11-18(16)23-19-12-6-5-10-17(19)21/h5-6,10,12H,1-4,7-9,11,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2279 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.77991	SlogP: 3.67294	Reactive groups: 0

Topological Properties
Globularity: 0.0596266	Sterimol/B1: 2.75624	Sterimol/B2: 3.5885	Sterimol/B3: 4.12091
Sterimol/B4: 9.8189	Sterimol/L: 16.9167

Surface and Volume Properties
Accessible surface: 640.239	Positive charged surface: 430.664	Negative charged surface: 204.039	Volume: 355.75
Hydrophobic surface: 558.953	Hydrophilic surface: 81.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.