MMsINC Database Search


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MMsINC code: MMs01293341

Type: Ionized
Formula: C₁₀H₂₃N₂O+

SMILES:

O=C(NC)C([NH+](CC)CC)CCC

InChI:

InChI=1/C10H22N2O/c1-5-8-9(10(13)11-4)12(6-2)7-3/h9H,5-8H2,1-4H3,(H,11,13)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1279 kcal/mol

Physical Properties
Molecular Weight: 187.307 g/mol	logS: -1.33523	SlogP: -0.1742	Reactive groups: 0

Topological Properties
Globularity: 0.375414	Sterimol/B1: 2.03123	Sterimol/B2: 3.82677	Sterimol/B3: 4.48483
Sterimol/B4: 8.17085	Sterimol/L: 11.094

Surface and Volume Properties
Accessible surface: 445.68	Positive charged surface: 357.583	Negative charged surface: 88.096	Volume: 220
Hydrophobic surface: 334.866	Hydrophilic surface: 110.814

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

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Parent related molecule:

MMs01293340
ENAMINE-ZINC03168175