MMsINC Database Search


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

NCID-ZINC01615392

MMsINC code: MMs02265065

Type: Ionized
Formula: C₈H₁₈NO+

SMILES:

OC1CCC([NH2+]C1)CCC

InChI:

InChI=1/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3732 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 144.238 g/mol	logS: -0.72713	SlogP: -0.1268	Reactive groups: 0

Topological Properties
Globularity: 0.0882993	Sterimol/B1: 2.77188	Sterimol/B2: 2.9793	Sterimol/B3: 3.80973
Sterimol/B4: 3.84572	Sterimol/L: 12.1611

Surface and Volume Properties
Accessible surface: 363.664	Positive charged surface: 304.094	Negative charged surface: 59.5697	Volume: 163.625
Hydrophobic surface: 262.1	Hydrophilic surface: 101.564

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:

MMs02265064
NCID-ZINC01615392