MMsINC Database Search


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

MMsINC code: MMs03115070

Type: Neutral
Formula: C₂₅H₃₁N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)NCCCCCC

InChI:

InChI=1/C25H31N3O2/c1-5-6-7-8-14-26-25(29)24-17-22(20-10-9-11-21(16-20)30-4)27-28(24)23-15-18(2)12-13-19(23)3/h9-13,15-17H,5-8,14H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2422 kcal/mol

Physical Properties
Molecular Weight: 405.542 g/mol	logS: -6.99243	SlogP: 5.47484	Reactive groups: 0

Topological Properties
Globularity: 0.0468347	Sterimol/B1: 3.77829	Sterimol/B2: 4.74529	Sterimol/B3: 5.41151
Sterimol/B4: 5.48722	Sterimol/L: 22.2501

Surface and Volume Properties
Accessible surface: 737.285	Positive charged surface: 496.681	Negative charged surface: 240.605	Volume: 421.25
Hydrophobic surface: 653.714	Hydrophilic surface: 83.571

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.