MMsINC Database Search


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

MMsINC code: MMs00703344

Type: Neutral
Formula: C₂₃H₂₄N₂O₂

SMILES:

O(CCNCC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccccc1

InChI:

InChI=1/C23H24N2O2/c26-18(16-24-14-15-27-19-8-2-1-3-9-19)17-25-22-12-6-4-10-20(22)21-11-5-7-13-23(21)25/h1-13,18,24,26H,14-17H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.226 kcal/mol

Physical Properties
Molecular Weight: 360.457 g/mol	logS: -4.82459	SlogP: 4.0904	Reactive groups: 0

Topological Properties
Globularity: 0.0821146	Sterimol/B1: 2.42102	Sterimol/B2: 5.04134	Sterimol/B3: 5.66374
Sterimol/B4: 6.40263	Sterimol/L: 18.1418

Surface and Volume Properties
Accessible surface: 674.076	Positive charged surface: 407.846	Negative charged surface: 254.813	Volume: 368.125
Hydrophobic surface: 626.786	Hydrophilic surface: 47.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00703345
CHEMBRIDGE-ZINC02170537