MMsINC Database Search


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MMsINC code: MMs01293343

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6764 kcal/mol

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

Topological Properties
Globularity: 0.38448	Sterimol/B1: 2.26605	Sterimol/B2: 4.3066	Sterimol/B3: 4.48973
Sterimol/B4: 8.01172	Sterimol/L: 11.0703

Surface and Volume Properties
Accessible surface: 440.706	Positive charged surface: 352.914	Negative charged surface: 87.792	Volume: 221.25
Hydrophobic surface: 329.576	Hydrophilic surface: 111.13

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:

MMs01293342
ENAMINE-ZINC03168176