MMsINC Database Search


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

MMsINC code: MMs02354068

Type: Neutral
Formula: C₂₃H₃₅NO₂

SMILES:

O(C(C(CN(C)C)C)(CC=C(C)C)c1ccccc1)C(=O)CC=C(C)C

InChI:

InChI=1/C23H35NO2/c1-18(2)13-14-22(25)26-23(16-15-19(3)4,20(5)17-24(6)7)21-11-9-8-10-12-21/h8-13,15,20H,14,16-17H2,1-7H3/t20-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.396 kcal/mol

Physical Properties
Molecular Weight: 357.538 g/mol	logS: -4.77284	SlogP: 5.6469	Reactive groups: 1

Topological Properties
Globularity: 0.175762	Sterimol/B1: 2.10798	Sterimol/B2: 5.30269	Sterimol/B3: 6.75633
Sterimol/B4: 7.86766	Sterimol/L: 16.5854

Surface and Volume Properties
Accessible surface: 659.748	Positive charged surface: 478.237	Negative charged surface: 181.512	Volume: 399.75
Hydrophobic surface: 615.753	Hydrophilic surface: 43.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02354069
NCID-ZINC01731184