MMsINC Database Search


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

MMsINC code: MMs00630271

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C)c1c(cccc1OC)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C21H25NO3/c1-24-19-10-6-9-18(20(19)25-2)21(23)22-13-11-17(12-14-22)15-16-7-4-3-5-8-16/h3-10,17H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.122 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.29731	SlogP: 3.79867	Reactive groups: 0

Topological Properties
Globularity: 0.0729121	Sterimol/B1: 2.71232	Sterimol/B2: 4.37656	Sterimol/B3: 5.33198
Sterimol/B4: 5.45744	Sterimol/L: 18.3462

Surface and Volume Properties
Accessible surface: 605.485	Positive charged surface: 432.654	Negative charged surface: 172.831	Volume: 345.125
Hydrophobic surface: 563.257	Hydrophilic surface: 42.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.