MMsINC Database Search


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

MMsINC code: MMs02554779

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C\C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H25NO3/c1-16(2)25-19-11-9-18(15-20(19)24-3)10-12-21(23)22-14-13-17-7-5-4-6-8-17/h4-12,15-16H,13-14H2,1-3H3,(H,22,23)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2851 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.62138	SlogP: 3.85447	Reactive groups: 0

Topological Properties
Globularity: 0.0263523	Sterimol/B1: 2.53469	Sterimol/B2: 2.54126	Sterimol/B3: 4.73888
Sterimol/B4: 8.27408	Sterimol/L: 21.5731

Surface and Volume Properties
Accessible surface: 671.539	Positive charged surface: 440.982	Negative charged surface: 230.558	Volume: 349.75
Hydrophobic surface: 563.403	Hydrophilic surface: 108.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.