MMsINC Database Search


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

MMsINC code: MMs03024638

Type: Ionized
Formula: C₁₃H₂₃N₂O+

SMILES:

OC(CNc1ccccc1)C[NH2+]CCCC

InChI:

InChI=1/C13H22N2O/c1-2-3-9-14-10-13(16)11-15-12-7-5-4-6-8-12/h4-8,13-16H,2-3,9-11H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3944 kcal/mol

Physical Properties
Molecular Weight: 223.34 g/mol	logS: -1.76555	SlogP: 0.8229	Reactive groups: 0

Topological Properties
Globularity: 0.0322598	Sterimol/B1: 2.36214	Sterimol/B2: 3.33611	Sterimol/B3: 4.05699
Sterimol/B4: 4.26943	Sterimol/L: 18.4744

Surface and Volume Properties
Accessible surface: 520.121	Positive charged surface: 386.435	Negative charged surface: 133.686	Volume: 250.5
Hydrophobic surface: 423.355	Hydrophilic surface: 96.766

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

MMs03024637
PUBCHEM-ZINC03622330