MMsINC Database Search


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

MMsINC code: MMs02562041

Type: Neutral
Formula: C₂₅H₃₀N₂O₃

SMILES:

O(CCCCCC)c1ccc(Nc2cc(nc3c2cc(cc3)C(OCC)=O)C)cc1

InChI:

InChI=1/C25H30N2O3/c1-4-6-7-8-15-30-21-12-10-20(11-13-21)27-24-16-18(3)26-23-14-9-19(17-22(23)24)25(28)29-5-2/h9-14,16-17H,4-8,15H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.396 kcal/mol

Physical Properties
Molecular Weight: 406.526 g/mol	logS: -6.74109	SlogP: 6.42262	Reactive groups: 0

Topological Properties
Globularity: 0.0217719	Sterimol/B1: 2.78437	Sterimol/B2: 4.09403	Sterimol/B3: 4.79542
Sterimol/B4: 6.60523	Sterimol/L: 25.4284

Surface and Volume Properties
Accessible surface: 776.014	Positive charged surface: 533.695	Negative charged surface: 237.452	Volume: 416.875
Hydrophobic surface: 657.612	Hydrophilic surface: 118.402

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.