MMsINC Database Search


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MMsINC code: MMs03315752

Type: Ionized
Formula: C₁₃H₂₇N₂O+

SMILES:

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

InChI:

InChI=1/C13H26N2O/c1-4-6-7-12(5-2)13(16)15-10-8-14(3)9-11-15/h12H,4-11H2,1-3H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.904 kcal/mol

Physical Properties
Molecular Weight: 227.372 g/mol	logS: -2.15124	SlogP: 0.5597	Reactive groups: 0

Topological Properties
Globularity: 0.0976697	Sterimol/B1: 2.95568	Sterimol/B2: 3.71933	Sterimol/B3: 4.40661
Sterimol/B4: 4.9026	Sterimol/L: 16.1135

Surface and Volume Properties
Accessible surface: 497.713	Positive charged surface: 422.469	Negative charged surface: 75.2442	Volume: 263.25
Hydrophobic surface: 387.546	Hydrophilic surface: 110.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03315751
PUBCHEM-ZINC05591098