MMsINC Database Search


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

PUBCHEM-ZINC01845507

MMsINC code: MMs02823796

Type: Ionized
Formula: C₁₀H₁₄N+

SMILES:

[NH3+]CC1(CC1)c1ccccc1

InChI:

InChI=1/C10H13N/c11-8-10(6-7-10)9-4-2-1-3-5-9/h1-5H,6-8,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0341 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.229 g/mol	logS: -1.38838	SlogP: 0.9601	Reactive groups: 0

Topological Properties
Globularity: 0.299037	Sterimol/B1: 3.39604	Sterimol/B2: 3.70803	Sterimol/B3: 3.72561
Sterimol/B4: 4.30631	Sterimol/L: 10.1958

Surface and Volume Properties
Accessible surface: 359.132	Positive charged surface: 255.179	Negative charged surface: 103.953	Volume: 172.125
Hydrophobic surface: 259.684	Hydrophilic surface: 99.448

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:

Parent related molecule:

MMs02823795
PUBCHEM-ZINC01845507