MMsINC Database Search


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

MMsINC code: MMs00746599

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O=C(Nc1cc(C)c(cc1)C)C(=O)NCC(CCCC)CC

InChI:

InChI=1/C18H28N2O2/c1-5-7-8-15(6-2)12-19-17(21)18(22)20-16-10-9-13(3)14(4)11-16/h9-11,15H,5-8,12H2,1-4H3,(H,19,21)(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6488 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -5.49901	SlogP: 3.57454	Reactive groups: 0

Topological Properties
Globularity: 0.0288314	Sterimol/B1: 2.56374	Sterimol/B2: 3.89389	Sterimol/B3: 4.12832
Sterimol/B4: 4.74229	Sterimol/L: 20.5066

Surface and Volume Properties
Accessible surface: 621.032	Positive charged surface: 419.068	Negative charged surface: 201.964	Volume: 325.125
Hydrophobic surface: 487.336	Hydrophilic surface: 133.696

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.