MMsINC Database Search


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

MMsINC code: MMs01018744

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)NCCCCCC)C1CCCCC1

InChI:

InChI=1/C21H30N2O2/c1-2-3-4-8-14-22-20(24)18-13-9-10-16-15-23(21(25)19(16)18)17-11-6-5-7-12-17/h9-10,13,17H,2-8,11-12,14-15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9055 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -5.23933	SlogP: 4.5516	Reactive groups: 0

Topological Properties
Globularity: 0.0285324	Sterimol/B1: 3.62303	Sterimol/B2: 3.62658	Sterimol/B3: 3.98
Sterimol/B4: 7.88323	Sterimol/L: 19.7237

Surface and Volume Properties
Accessible surface: 663.116	Positive charged surface: 506.499	Negative charged surface: 156.617	Volume: 360.875
Hydrophobic surface: 585.011	Hydrophilic surface: 78.105

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

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.