MMsINC Database Search


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

MMsINC code: MMs00739390

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(CC)c1ccccc1NC(=O)CCCc1cc(C)c(OC)cc1

InChI:

InChI=1/C20H25NO3/c1-4-24-19-10-6-5-9-17(19)21-20(22)11-7-8-16-12-13-18(23-3)15(2)14-16/h5-6,9-10,12-14H,4,7-8,11H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1088 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.40192	SlogP: 4.36369	Reactive groups: 0

Topological Properties
Globularity: 0.0529524	Sterimol/B1: 2.07571	Sterimol/B2: 3.8751	Sterimol/B3: 4.28724
Sterimol/B4: 8.25046	Sterimol/L: 19.6693

Surface and Volume Properties
Accessible surface: 644.178	Positive charged surface: 462.9	Negative charged surface: 181.279	Volume: 339.25
Hydrophobic surface: 575.947	Hydrophilic surface: 68.231

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.