MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01359202

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

O(C(=O)c1c2c(nc(CCC)c1CC)cccc2)CC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C25H26N2O3/c1-3-9-20-18(4-2)24(19-11-6-7-12-21(19)26-20)25(29)30-16-23(28)27-15-14-17-10-5-8-13-22(17)27/h5-8,10-13H,3-4,9,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.652 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -6.13553	SlogP: 4.49571	Reactive groups: 0

Topological Properties
Globularity: 0.114358	Sterimol/B1: 2.2391	Sterimol/B2: 3.54055	Sterimol/B3: 5.81591
Sterimol/B4: 10.0612	Sterimol/L: 18.0689

Surface and Volume Properties
Accessible surface: 702.781	Positive charged surface: 429.423	Negative charged surface: 268.179	Volume: 396.75
Hydrophobic surface: 585.16	Hydrophilic surface: 117.621

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.