MMsINC Database Search


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

MMsINC code: MMs00000468

Type: Neutral
Formula: C₁₀H₁₄N+

SMILES:

[NH2+]1CCCC1c1ccccc1

InChI:

InChI=1/C10H13N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-3,5-6,10-11H,4,7-8H2/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.557 kcal/mol

Physical Properties
Molecular Weight: 148.229 g/mol	logS: -1.65337	SlogP: 1.1804	Reactive groups: 0

Topological Properties
Globularity: 0.141926	Sterimol/B1: 3.10186	Sterimol/B2: 3.5468	Sterimol/B3: 3.64306
Sterimol/B4: 4.16229	Sterimol/L: 11.1632

Surface and Volume Properties
Accessible surface: 360.349	Positive charged surface: 261.81	Negative charged surface: 98.5394	Volume: 168.625
Hydrophobic surface: 314.155	Hydrophilic surface: 46.194

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

Ions/Tautomers related molecules

MMs00000469
ACDBLOCKS-ZINC02382431