MMsINC Database Search


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

MMsINC code: MMs00036917

Type: Neutral
Formula: C₁₉H₂₈N₂O₃

SMILES:

O(C)c1ccccc1CNC(=O)CC1CCN(CC1CC)C(=O)C

InChI:

InChI=1/C19H28N2O3/c1-4-15-13-21(14(2)22)10-9-16(15)11-19(23)20-12-17-7-5-6-8-18(17)24-3/h5-8,15-16H,4,9-13H2,1-3H3,(H,20,23)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4856 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -2.88295	SlogP: 2.8625	Reactive groups: 0

Topological Properties
Globularity: 0.082073	Sterimol/B1: 2.46457	Sterimol/B2: 2.55059	Sterimol/B3: 5.72989
Sterimol/B4: 6.45337	Sterimol/L: 17.5882

Surface and Volume Properties
Accessible surface: 622.471	Positive charged surface: 453.193	Negative charged surface: 169.278	Volume: 340.625
Hydrophobic surface: 526.504	Hydrophilic surface: 95.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.