MMsINC Database Search


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

MMsINC code: MMs02175416

Type: Neutral
Formula: C₁₃H₁₅N₂+

SMILES:

[NH2+](Cc1ccc(cc1)-c1ncccc1)C

InChI:

InChI=1/C13H14N2/c1-14-10-11-5-7-12(8-6-11)13-4-2-3-9-15-13/h2-9,14H,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6688 kcal/mol

Physical Properties
Molecular Weight: 199.277 g/mol	logS: -2.23803	SlogP: 1.7082	Reactive groups: 0

Topological Properties
Globularity: 0.0372143	Sterimol/B1: 2.44541	Sterimol/B2: 3.53165	Sterimol/B3: 3.65683
Sterimol/B4: 3.98747	Sterimol/L: 15.1147

Surface and Volume Properties
Accessible surface: 445.649	Positive charged surface: 323.229	Negative charged surface: 117.691	Volume: 217.625
Hydrophobic surface: 372.026	Hydrophilic surface: 73.623

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

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:

Ions/Tautomers related molecules

MMs02175417
MAYBRIDGE-ZINC05177647