MMsINC Database Search


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

MMsINC code: MMs00550077

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(NC(C(C)C)C(=O)NCCCC)c1ccccc1

InChI:

InChI=1/C16H24N2O2/c1-4-5-11-17-16(20)14(12(2)3)18-15(19)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H,17,20)(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6261 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.47853	SlogP: 2.3573	Reactive groups: 0

Topological Properties
Globularity: 0.0739858	Sterimol/B1: 2.72197	Sterimol/B2: 3.21061	Sterimol/B3: 4.15065
Sterimol/B4: 6.63709	Sterimol/L: 17.8542

Surface and Volume Properties
Accessible surface: 567.098	Positive charged surface: 371.735	Negative charged surface: 195.362	Volume: 296.125
Hydrophobic surface: 444.94	Hydrophilic surface: 122.158

Pharmacophoric Properties
Hydrogen bond donors: 2	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.