MMsINC Database Search


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

MMsINC code: MMs03141863

Type: Neutral
Formula: C₁₉H₃₀N₂O₂

SMILES:

O=C(NCc1ccccc1)CCC(=O)NCC(CCCC)CC

InChI:

InChI=1/C19H30N2O2/c1-3-5-9-16(4-2)14-20-18(22)12-13-19(23)21-15-17-10-7-6-8-11-17/h6-8,10-11,16H,3-5,9,12-15H2,1-2H3,(H,20,22)(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3474 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -4.25905	SlogP: 3.682	Reactive groups: 0

Topological Properties
Globularity: 0.0270426	Sterimol/B1: 2.08634	Sterimol/B2: 3.12813	Sterimol/B3: 3.96265
Sterimol/B4: 8.90765	Sterimol/L: 20.8082

Surface and Volume Properties
Accessible surface: 680.842	Positive charged surface: 480.281	Negative charged surface: 200.56	Volume: 345
Hydrophobic surface: 544.583	Hydrophilic surface: 136.259

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.