MMsINC Database Search


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

MMsINC code: MMs00583520

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.042 kcal/mol

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

Topological Properties
Globularity: 0.117256	Sterimol/B1: 2.19266	Sterimol/B2: 3.13075	Sterimol/B3: 5.25168
Sterimol/B4: 8.49602	Sterimol/L: 15.7088

Surface and Volume Properties
Accessible surface: 623.364	Positive charged surface: 456.016	Negative charged surface: 167.348	Volume: 343.625
Hydrophobic surface: 573.254	Hydrophilic surface: 50.11

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.