MMsINC Database Search


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

MMsINC code: MMs01123599

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

o1c(C)c(cc1C)C(=O)N1CCCCC1C(=O)NC(CC)C

InChI:

InChI=1/C17H26N2O3/c1-5-11(2)18-16(20)15-8-6-7-9-19(15)17(21)14-10-12(3)22-13(14)4/h10-11,15H,5-9H2,1-4H3,(H,18,20)/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.898 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.43336	SlogP: 2.80584	Reactive groups: 0

Topological Properties
Globularity: 0.0912906	Sterimol/B1: 3.05058	Sterimol/B2: 4.52494	Sterimol/B3: 5.75249
Sterimol/B4: 5.78081	Sterimol/L: 15.9297

Surface and Volume Properties
Accessible surface: 568.429	Positive charged surface: 393.251	Negative charged surface: 175.178	Volume: 310.75
Hydrophobic surface: 485.703	Hydrophilic surface: 82.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.