MMsINC Database Search


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

MMsINC code: MMs00396034

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH2+]C1CCCCC1C

InChI:

InChI=1/C14H20N2O2/c1-11-5-2-3-8-14(11)15-10-12-6-4-7-13(9-12)16(17)18/h4,6-7,9,11,14-15H,2-3,5,8,10H2,1H3/p+1/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5796 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -3.56413	SlogP: 2.5033	Reactive groups: 0

Topological Properties
Globularity: 0.077687	Sterimol/B1: 2.13932	Sterimol/B2: 2.5326	Sterimol/B3: 3.91752
Sterimol/B4: 6.36767	Sterimol/L: 15.1523

Surface and Volume Properties
Accessible surface: 493.598	Positive charged surface: 314.023	Negative charged surface: 179.575	Volume: 255.5
Hydrophobic surface: 380.01	Hydrophilic surface: 113.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00396033
ASINEX-ZINC04891695