MMsINC Database Search


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

MMsINC code: MMs03028416

Type: Ionized
Formula: C₁₅H₂₅N₂O+

SMILES:

OCCN1CC[NH+](CC1)C(Cc1ccccc1)C

InChI:

InChI=1/C15H24N2O/c1-14(13-15-5-3-2-4-6-15)17-9-7-16(8-10-17)11-12-18/h2-6,14,18H,7-13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1846 kcal/mol

Physical Properties
Molecular Weight: 249.378 g/mol	logS: -1.46481	SlogP: -0.18963	Reactive groups: 0

Topological Properties
Globularity: 0.0667718	Sterimol/B1: 2.19152	Sterimol/B2: 2.5824	Sterimol/B3: 3.90688
Sterimol/B4: 5.76535	Sterimol/L: 16.6116

Surface and Volume Properties
Accessible surface: 512.681	Positive charged surface: 388.41	Negative charged surface: 124.271	Volume: 275.875
Hydrophobic surface: 441.342	Hydrophilic surface: 71.339

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:

MMs03028415
PUBCHEM-ZINC03632964