MMsINC Database Search


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

MMsINC code: MMs01715219

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(C(C(=O)NC(CC)C)(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C20H25NO2/c1-4-16(3)21-19(22)20(23-5-2,17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-16H,4-5H2,1-3H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.579 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.62495	SlogP: 4.1929	Reactive groups: 0

Topological Properties
Globularity: 0.329698	Sterimol/B1: 4.0068	Sterimol/B2: 4.57296	Sterimol/B3: 4.77456
Sterimol/B4: 6.94157	Sterimol/L: 13.0869

Surface and Volume Properties
Accessible surface: 568.808	Positive charged surface: 360.443	Negative charged surface: 208.365	Volume: 329.75
Hydrophobic surface: 494.33	Hydrophilic surface: 74.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.