MMsINC Database Search


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

PUBCHEM-ZINC04549915

MMsINC code: MMs03132409

Type: Ionized
Formula: C₁₀H₁₆N+

SMILES:

[NH2+](C(C)c1ccccc1)CC

InChI:

InChI=1/C10H15N/c1-3-11-9(2)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9449 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.75541	SlogP: 1.4264	Reactive groups: 0

Topological Properties
Globularity: 0.17812	Sterimol/B1: 2.50703	Sterimol/B2: 2.98415	Sterimol/B3: 4.1973
Sterimol/B4: 5.20447	Sterimol/L: 12.2505

Surface and Volume Properties
Accessible surface: 382.507	Positive charged surface: 263.412	Negative charged surface: 119.095	Volume: 180
Hydrophobic surface: 317.742	Hydrophilic surface: 64.765

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:

Parent related molecule:

MMs03132408
PUBCHEM-ZINC04549915