MMsINC Database Search


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

MMsINC code: MMs02342425

Type: Ionized
Formula: C₁₀H₂₄NO+

SMILES:

OC(C[NH2+]C(CCCCC)C)C

InChI:

InChI=1/C10H23NO/c1-4-5-6-7-9(2)11-8-10(3)12/h9-12H,4-8H2,1-3H3/p+1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.4197 kcal/mol

Physical Properties
Molecular Weight: 174.308 g/mol	logS: -1.85961	SlogP: 0.8994	Reactive groups: 0

Topological Properties
Globularity: 0.0673359	Sterimol/B1: 2.69985	Sterimol/B2: 3.18873	Sterimol/B3: 3.28633
Sterimol/B4: 5.87505	Sterimol/L: 14.4071

Surface and Volume Properties
Accessible surface: 456.698	Positive charged surface: 366.746	Negative charged surface: 89.9522	Volume: 213.25
Hydrophobic surface: 343.831	Hydrophilic surface: 112.867

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02342424
NCID-ZINC01716844