MMsINC Database Search


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

MMsINC code: MMs02023753

Type: Ionized
Formula: C₁₈H₃₁N₂O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)CC)c1ccc(cc1)CCC

InChI:

InChI=1/C18H30N2O2/c1-3-5-16-6-8-18(9-7-16)22-15-17(21)14-20-12-10-19(4-2)11-13-20/h6-9,17,21H,3-5,10-15H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1553 kcal/mol

Physical Properties
Molecular Weight: 307.458 g/mol	logS: -2.98452	SlogP: 0.59917	Reactive groups: 0

Topological Properties
Globularity: 0.0265969	Sterimol/B1: 2.52133	Sterimol/B2: 3.27271	Sterimol/B3: 4.35813
Sterimol/B4: 4.72223	Sterimol/L: 22.148

Surface and Volume Properties
Accessible surface: 639.639	Positive charged surface: 499.871	Negative charged surface: 139.768	Volume: 338.25
Hydrophobic surface: 531.041	Hydrophilic surface: 108.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02023752
IFLAB-ZINC04164640