MMsINC Database Search


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

MMsINC code: MMs00351690

Type: Neutral
Formula: C₁₉H₃₀N₂O₂

SMILES:

O(CC)c1ccccc1CN1CCC(CC1)C(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0823 kcal/mol

Physical Properties
Molecular Weight: 318.461 g/mol	logS: -3.15955	SlogP: 3.48	Reactive groups: 0

Topological Properties
Globularity: 0.0952097	Sterimol/B1: 3.86777	Sterimol/B2: 4.08523	Sterimol/B3: 5.0056
Sterimol/B4: 6.76443	Sterimol/L: 17.4682

Surface and Volume Properties
Accessible surface: 624.684	Positive charged surface: 471.642	Negative charged surface: 153.042	Volume: 339.75
Hydrophobic surface: 534.419	Hydrophilic surface: 90.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00351691
ASINEX-ZINC04552755