MMsINC Database Search


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

MMsINC code: MMs00144851

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCN(CC1)c1cc(cc(c1)C)C

InChI:

InChI=1/C21H26N2O3/c1-15-11-16(2)13-18(12-15)22-7-9-23(10-8-22)21(24)17-5-6-19(25-3)20(14-17)26-4/h5-6,11-14H,7-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.044 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.34421	SlogP: 3.28304	Reactive groups: 0

Topological Properties
Globularity: 0.0997264	Sterimol/B1: 3.08323	Sterimol/B2: 3.56099	Sterimol/B3: 5.33553
Sterimol/B4: 7.01902	Sterimol/L: 17.589

Surface and Volume Properties
Accessible surface: 641.676	Positive charged surface: 474.428	Negative charged surface: 167.247	Volume: 356.625
Hydrophobic surface: 578.959	Hydrophilic surface: 62.717

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.