MMsINC Database Search


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MMsINC code: MMs03165236

Type: Ionized
Formula: C₁₄H₂₇N₂O+

SMILES:

O=C(N1CCCCC1)C1CCC[NH+](C1)C(C)C

InChI:

InChI=1/C14H26N2O/c1-12(2)16-10-6-7-13(11-16)14(17)15-8-4-3-5-9-15/h12-13H,3-11H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8109 kcal/mol

Physical Properties
Molecular Weight: 239.383 g/mol	logS: -1.24805	SlogP: 0.7022	Reactive groups: 0

Topological Properties
Globularity: 0.0766911	Sterimol/B1: 3.28333	Sterimol/B2: 3.48742	Sterimol/B3: 4.30031
Sterimol/B4: 4.45488	Sterimol/L: 14.8151

Surface and Volume Properties
Accessible surface: 485.938	Positive charged surface: 398.924	Negative charged surface: 87.0132	Volume: 267.5
Hydrophobic surface: 413.553	Hydrophilic surface: 72.385

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:

MMs03165235
PUBCHEM-ZINC04745324