MMsINC Database Search


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MMsINC code: MMs02336752

Type: Ionized
Formula: C₁₀H₂₂NO+

SMILES:

OC(CC)C[NH2+]C1CCCCC1

InChI:

InChI=1/C10H21NO/c1-2-10(12)8-11-9-6-4-3-5-7-9/h9-12H,2-8H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1626 kcal/mol

Physical Properties
Molecular Weight: 172.292 g/mol	logS: -1.13067	SlogP: 0.6534	Reactive groups: 0

Topological Properties
Globularity: 0.0798579	Sterimol/B1: 2.94858	Sterimol/B2: 3.58727	Sterimol/B3: 3.79959
Sterimol/B4: 3.932	Sterimol/L: 13.7705

Surface and Volume Properties
Accessible surface: 418.905	Positive charged surface: 348.567	Negative charged surface: 70.3379	Volume: 199.75
Hydrophobic surface: 347.249	Hydrophilic surface: 71.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02336751
NCID-ZINC01709097