MMsINC Database Search


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

MMsINC code: MMs00754379

Type: Ionized
Formula: C₁₆H₂₇N₂O+

SMILES:

OCCN1CC[NH+](CC1)C(CCc1ccccc1)C

InChI:

InChI=1/C16H26N2O/c1-15(7-8-16-5-3-2-4-6-16)18-11-9-17(10-12-18)13-14-19/h2-6,15,19H,7-14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5803 kcal/mol

Physical Properties
Molecular Weight: 263.405 g/mol	logS: -1.66658	SlogP: 0.20047	Reactive groups: 0

Topological Properties
Globularity: 0.0896538	Sterimol/B1: 2.19095	Sterimol/B2: 2.4154	Sterimol/B3: 4.95713
Sterimol/B4: 7.45545	Sterimol/L: 16.0014

Surface and Volume Properties
Accessible surface: 536.177	Positive charged surface: 399.175	Negative charged surface: 137.002	Volume: 293.375
Hydrophobic surface: 466.241	Hydrophilic surface: 69.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00754378
CHEMBRIDGE-ZINC03683588