MMsINC Database Search


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

MMsINC code: MMs01724103

Type: Ionized
Formula: C₁₇H₂₉N₂O₂+

SMILES:

O(CC(O)CNCC1[NH+](CCC1)CC)c1ccccc1C

InChI:

InChI=1/C17H28N2O2/c1-3-19-10-6-8-15(19)11-18-12-16(20)13-21-17-9-5-4-7-14(17)2/h4-5,7,9,15-16,18,20H,3,6,8,10-13H2,1-2H3/p+1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9167 kcal/mol

Physical Properties
Molecular Weight: 293.431 g/mol	logS: -1.91322	SlogP: 0.39152	Reactive groups: 0

Topological Properties
Globularity: 0.0320145	Sterimol/B1: 2.41785	Sterimol/B2: 2.95863	Sterimol/B3: 3.77514
Sterimol/B4: 7.22052	Sterimol/L: 18.0877

Surface and Volume Properties
Accessible surface: 606.299	Positive charged surface: 451.459	Negative charged surface: 154.84	Volume: 318.125
Hydrophobic surface: 528.248	Hydrophilic surface: 78.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01724102
ENAMINE-ZINC07168140