MMsINC Database Search


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MMsINC code: MMs01178168

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1c2c(ncc1)cccc2)CCCC

InChI:

InChI=1/C23H24N2O3/c1-2-3-12-25(16-17-8-9-21-22(15-17)28-14-13-27-21)23(26)19-10-11-24-20-7-5-4-6-18(19)20/h4-11,15H,2-3,12-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0276 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -5.07526	SlogP: 4.7149	Reactive groups: 0

Topological Properties
Globularity: 0.123868	Sterimol/B1: 2.40305	Sterimol/B2: 3.39952	Sterimol/B3: 5.96511
Sterimol/B4: 8.97445	Sterimol/L: 17.5532

Surface and Volume Properties
Accessible surface: 645.522	Positive charged surface: 448.256	Negative charged surface: 194.477	Volume: 371.125
Hydrophobic surface: 558.203	Hydrophilic surface: 87.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.