MMsINC Database Search


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

MMsINC code: MMs03269650

Type: Neutral
Formula: C₂₁H₂₉NO

SMILES:

O(C(c1ccccc1C(C)(C)C)c1ccccc1)CCN(C)C

InChI:

InChI=1/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.247 kcal/mol

Physical Properties
Molecular Weight: 311.469 g/mol	logS: -5.18645	SlogP: 4.7472	Reactive groups: 0

Topological Properties
Globularity: 0.345911	Sterimol/B1: 2.30901	Sterimol/B2: 3.32387	Sterimol/B3: 6.63926
Sterimol/B4: 9.6231	Sterimol/L: 13.1917

Surface and Volume Properties
Accessible surface: 582.958	Positive charged surface: 418.654	Negative charged surface: 164.304	Volume: 344.5
Hydrophobic surface: 547.61	Hydrophilic surface: 35.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03269651
PUBCHEM-ZINC05439905