MMsINC Database Search


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MMsINC code: MMs03508481

Type: Ionized
Formula: C₁₁H₂₃N₂O+

SMILES:

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

InChI:

InChI=1/C11H22N2O/c1-3-5-6-11(14)13-9-7-12(4-2)8-10-13/h3-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1525 kcal/mol

Physical Properties
Molecular Weight: 199.318 g/mol	logS: -1.24624	SlogP: -0.0764	Reactive groups: 0

Topological Properties
Globularity: 0.0517259	Sterimol/B1: 2.87045	Sterimol/B2: 3.28659	Sterimol/B3: 3.792
Sterimol/B4: 4.68637	Sterimol/L: 15.5763

Surface and Volume Properties
Accessible surface: 461.688	Positive charged surface: 383.214	Negative charged surface: 78.4734	Volume: 227
Hydrophobic surface: 359.248	Hydrophilic surface: 102.44

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

search links for this molecule:

Parent related molecule:

MMs03508480
PUBCHEM-ZINC06039642