MMsINC Database Search


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

MMsINC code: MMs00916949

Type: Neutral
Formula: C₂₃H₃₀N₂O₂

SMILES:

O(CC(O)CN1CCN(CC1)Cc1ccccc1)c1ccccc1CC=C

InChI:

InChI=1/C23H30N2O2/c1-2-8-21-11-6-7-12-23(21)27-19-22(26)18-25-15-13-24(14-16-25)17-20-9-4-3-5-10-20/h2-7,9-12,22,26H,1,8,13-19H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.434 kcal/mol

Physical Properties
Molecular Weight: 366.505 g/mol	logS: -4.1034	SlogP: 3.23897	Reactive groups: 0

Topological Properties
Globularity: 0.0377662	Sterimol/B1: 2.21946	Sterimol/B2: 3.56959	Sterimol/B3: 3.9753
Sterimol/B4: 8.40427	Sterimol/L: 20.5926

Surface and Volume Properties
Accessible surface: 701.709	Positive charged surface: 489.584	Negative charged surface: 212.125	Volume: 387.875
Hydrophobic surface: 605.175	Hydrophilic surface: 96.534

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

MMs00916950
CHEMDIV-ZINC03865301