MMsINC Database Search


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

MMsINC code: MMs01577471

Type: Neutral
Formula: C₁₇H₃₀N₂O₃+2

SMILES:

O(CC(O)C[NH+]1CC[NH+](CC1)CCO)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H28N2O3/c1-14-3-4-17(11-15(14)2)22-13-16(21)12-19-7-5-18(6-8-19)9-10-20/h3-4,11,16,20-21H,5-10,12-13H2,1-2H3/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.858 kcal/mol

Physical Properties
Molecular Weight: 310.438 g/mol	logS: -1.87386	SlogP: -2.18116	Reactive groups: 0

Topological Properties
Globularity: 0.0290306	Sterimol/B1: 3.09876	Sterimol/B2: 3.30271	Sterimol/B3: 3.82035
Sterimol/B4: 5.21141	Sterimol/L: 19.9428

Surface and Volume Properties
Accessible surface: 612.55	Positive charged surface: 493.448	Negative charged surface: 119.102	Volume: 331.875
Hydrophobic surface: 498.765	Hydrophilic surface: 113.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01577472
ENAMINE-ZINC05030572