MMsINC Database Search


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

MMsINC code: MMs02848863

Type: Neutral
Formula: C₁₉H₂₅NO

SMILES:

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

InChI:

InChI=1/C19H25NO/c1-16-10-8-9-13-18(16)19(2,21-15-14-20(3)4)17-11-6-5-7-12-17/h5-13H,14-15H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.965 kcal/mol

Physical Properties
Molecular Weight: 283.415 g/mol	logS: -3.968	SlogP: 4.14822	Reactive groups: 0

Topological Properties
Globularity: 0.306213	Sterimol/B1: 2.53521	Sterimol/B2: 5.62561	Sterimol/B3: 6.07607
Sterimol/B4: 6.23334	Sterimol/L: 12.9887

Surface and Volume Properties
Accessible surface: 525.337	Positive charged surface: 379.985	Negative charged surface: 145.352	Volume: 311.875
Hydrophobic surface: 511.916	Hydrophilic surface: 13.421

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

MMs02848864
PUBCHEM-ZINC02010709