MMsINC Database Search


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MMsINC code: MMs01364674

Type: Ionized
Formula: C₁₄H₂₄NO+

SMILES:

OC(C[NH+](CCC)CCC)c1ccccc1

InChI:

InChI=1/C14H23NO/c1-3-10-15(11-4-2)12-14(16)13-8-6-5-7-9-13/h5-9,14,16H,3-4,10-12H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6079 kcal/mol

Physical Properties
Molecular Weight: 222.352 g/mol	logS: -2.08736	SlogP: 1.5204	Reactive groups: 0

Topological Properties
Globularity: 0.0866025	Sterimol/B1: 2.29337	Sterimol/B2: 3.09105	Sterimol/B3: 3.68624
Sterimol/B4: 8.79739	Sterimol/L: 13.9681

Surface and Volume Properties
Accessible surface: 504.764	Positive charged surface: 363.987	Negative charged surface: 140.777	Volume: 257.375
Hydrophobic surface: 421.218	Hydrophilic surface: 83.546

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01364673
ENAMINE-ZINC03312223