MMsINC Database Search


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

MMsINC code: MMs02302553

Type: Neutral
Formula: C₂₂H₂₉NO

SMILES:

OCCCC1CCN(CC1)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H29NO/c24-17-7-10-19-13-15-23(16-14-19)22(21-11-5-2-6-12-21)18-20-8-3-1-4-9-20/h1-6,8-9,11-12,19,22,24H,7,10,13-18H2/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1528 kcal/mol

Physical Properties
Molecular Weight: 323.48 g/mol	logS: -3.91541	SlogP: 4.55037	Reactive groups: 0

Topological Properties
Globularity: 0.144843	Sterimol/B1: 2.53771	Sterimol/B2: 3.88143	Sterimol/B3: 4.25332
Sterimol/B4: 11.6621	Sterimol/L: 15.2627

Surface and Volume Properties
Accessible surface: 611.346	Positive charged surface: 416.59	Negative charged surface: 194.756	Volume: 352
Hydrophobic surface: 557.855	Hydrophilic surface: 53.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02302554
NCID-ZINC01666344