MMsINC Database Search


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

MMsINC code: MMs02303237

Type: Neutral
Formula: C₂₅H₃₀N₂O₂

SMILES:

O1CCN(CC1)CCNC(Cc1ccccc1)c1c2c(ccc1OC)cccc2

InChI:

InChI=1/C25H30N2O2/c1-28-24-12-11-21-9-5-6-10-22(21)25(24)23(19-20-7-3-2-4-8-20)26-13-14-27-15-17-29-18-16-27/h2-12,23,26H,13-19H2,1H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.848 kcal/mol

Physical Properties
Molecular Weight: 390.527 g/mol	logS: -5.07238	SlogP: 4.14947	Reactive groups: 0

Topological Properties
Globularity: 0.169215	Sterimol/B1: 2.09905	Sterimol/B2: 2.83906	Sterimol/B3: 6.43428
Sterimol/B4: 10.107	Sterimol/L: 16.0499

Surface and Volume Properties
Accessible surface: 671.334	Positive charged surface: 506.932	Negative charged surface: 158.711	Volume: 406.5
Hydrophobic surface: 647.808	Hydrophilic surface: 23.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02303238
NCID-ZINC01667081