MMsINC Database Search


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

MMsINC code: MMs00659786

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

O=C(NC1CCCCC1)c1ccccc1CCc1ccccc1

InChI:

InChI=1/C21H25NO/c23-21(22-19-12-5-2-6-13-19)20-14-8-7-11-18(20)16-15-17-9-3-1-4-10-17/h1,3-4,7-11,14,19H,2,5-6,12-13,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7168 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -5.49345	SlogP: 4.53424	Reactive groups: 0

Topological Properties
Globularity: 0.0680985	Sterimol/B1: 2.44284	Sterimol/B2: 3.64943	Sterimol/B3: 3.68605
Sterimol/B4: 10.7702	Sterimol/L: 14.9892

Surface and Volume Properties
Accessible surface: 593.341	Positive charged surface: 383.688	Negative charged surface: 209.654	Volume: 328.125
Hydrophobic surface: 581.019	Hydrophilic surface: 12.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.