MMsINC Database Search


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MMsINC code: MMs01550668

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OC(C[NH+]1CCCCCC1)c1ccccc1

InChI:

InChI=1/C14H21NO/c16-14(13-8-4-3-5-9-13)12-15-10-6-1-2-7-11-15/h3-5,8-9,14,16H,1-2,6-7,10-12H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4971 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -1.98532	SlogP: 1.2744	Reactive groups: 0

Topological Properties
Globularity: 0.0876442	Sterimol/B1: 3.49436	Sterimol/B2: 3.53675	Sterimol/B3: 3.56336
Sterimol/B4: 4.40081	Sterimol/L: 14.2967

Surface and Volume Properties
Accessible surface: 466.196	Positive charged surface: 349.821	Negative charged surface: 116.375	Volume: 244.375
Hydrophobic surface: 422.244	Hydrophilic surface: 43.952

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:

MMs01550667
ENAMINE-ZINC04612864