MMsINC Database Search


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MMsINC code: MMs00791889

Type: Ionized
Formula: C₁₃H₂₅N₂O+

SMILES:

O=C(N1CC[NH+](CC1)CC)C1CCCCC1

InChI:

InChI=1/C13H24N2O/c1-2-14-8-10-15(11-9-14)13(16)12-6-4-3-5-7-12/h12H,2-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2595 kcal/mol

Physical Properties
Molecular Weight: 225.356 g/mol	logS: -1.86119	SlogP: 0.3137	Reactive groups: 0

Topological Properties
Globularity: 0.0906635	Sterimol/B1: 2.35225	Sterimol/B2: 3.14405	Sterimol/B3: 3.78974
Sterimol/B4: 5.59552	Sterimol/L: 14.6511

Surface and Volume Properties
Accessible surface: 470.803	Positive charged surface: 397.348	Negative charged surface: 73.4547	Volume: 249.25
Hydrophobic surface: 397.643	Hydrophilic surface: 73.16

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

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:

MMs00791888
CHEMBRIDGE-ZINC04819918