MMsINC Database Search


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

MMsINC code: MMs00273492

Type: Neutral
Formula: C₁₄H₁₇N₂+

SMILES:

[NH2+](Cc1n(ccc1)-c1ccccc1)CC=C

InChI:

InChI=1/C14H16N2/c1-2-10-15-12-14-9-6-11-16(14)13-7-4-3-5-8-13/h2-9,11,15H,1,10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1619 kcal/mol

Physical Properties
Molecular Weight: 213.304 g/mol	logS: -1.91123	SlogP: 1.9931	Reactive groups: 0

Topological Properties
Globularity: 0.199803	Sterimol/B1: 2.46568	Sterimol/B2: 4.48503	Sterimol/B3: 5.37347
Sterimol/B4: 6.01032	Sterimol/L: 11.5466

Surface and Volume Properties
Accessible surface: 464.155	Positive charged surface: 283.319	Negative charged surface: 180.836	Volume: 239.125
Hydrophobic surface: 367.033	Hydrophilic surface: 97.122

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

MMs00273493
ASINEX-ZINC02496690