MMsINC Database Search


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MMsINC code: MMs03023514

Type: Ionized
Formula: C₁₃H₂₇N₂O+

SMILES:

O=C(N1CC[NH+](CC1)C)C(CCC)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8454 kcal/mol

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

Topological Properties
Globularity: 0.118987	Sterimol/B1: 2.11435	Sterimol/B2: 3.39383	Sterimol/B3: 4.04094
Sterimol/B4: 7.36244	Sterimol/L: 14.729

Surface and Volume Properties
Accessible surface: 496.409	Positive charged surface: 420.609	Negative charged surface: 75.8005	Volume: 261.125
Hydrophobic surface: 382.344	Hydrophilic surface: 114.065

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:

MMs03023513
PUBCHEM-ZINC03617498