MMsINC Database Search


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

ENAMINE-ZINC01632643

MMsINC code: MMs01243081

Type: Neutral
Formula: C₉H₁₄N+

SMILES:

[NH2+](Cc1ccccc1C)C

InChI:

InChI=1/C9H13N/c1-8-5-3-4-6-9(8)7-10-2/h3-6,10H,7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7521 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.218 g/mol	logS: -1.57491	SlogP: 0.95462	Reactive groups: 0

Topological Properties
Globularity: 0.0876236	Sterimol/B1: 2.23498	Sterimol/B2: 2.68175	Sterimol/B3: 2.90237
Sterimol/B4: 6.40235	Sterimol/L: 10.9992

Surface and Volume Properties
Accessible surface: 355.57	Positive charged surface: 259.328	Negative charged surface: 96.2423	Volume: 161.375
Hydrophobic surface: 299.848	Hydrophilic surface: 55.722

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

MMs01243082
ENAMINE-ZINC01632643