MMsINC Database Search


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

MMsINC code: MMs02406443

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

O1C(O)(CN(CC1c1ccccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO2/c25-23(21-14-8-3-9-15-21)18-24(16-19-10-4-1-5-11-19)17-22(26-23)20-12-6-2-7-13-20/h1-15,22,25H,16-18H2/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.756 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -4.93703	SlogP: 4.7788	Reactive groups: 0

Topological Properties
Globularity: 0.340747	Sterimol/B1: 2.62419	Sterimol/B2: 3.38059	Sterimol/B3: 5.64677
Sterimol/B4: 9.63637	Sterimol/L: 13.5548

Surface and Volume Properties
Accessible surface: 608.038	Positive charged surface: 359.906	Negative charged surface: 248.132	Volume: 352.25
Hydrophobic surface: 554.938	Hydrophilic surface: 53.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.