MMsINC Database Search


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

MMsINC code: MMs00690485

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(CCN(Cc1ccccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO/c25-23(22-14-8-3-9-15-22)16-17-24(18-20-10-4-1-5-11-20)19-21-12-6-2-7-13-21/h1-15H,16-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6802 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -5.0054	SlogP: 5.4946	Reactive groups: 0

Topological Properties
Globularity: 0.121496	Sterimol/B1: 3.33677	Sterimol/B2: 4.45657	Sterimol/B3: 5.33374
Sterimol/B4: 5.60454	Sterimol/L: 16.7472

Surface and Volume Properties
Accessible surface: 593.005	Positive charged surface: 359.974	Negative charged surface: 233.031	Volume: 349
Hydrophobic surface: 552.719	Hydrophilic surface: 40.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00690486
CHEMBRIDGE-ZINC01225612