MMsINC Database Search


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MMsINC code: MMs02283320

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

O1CC[NH+](CC1)C(Cc1ccccc1)C

InChI:

InChI=1/C13H19NO/c1-12(14-7-9-15-10-8-14)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8315 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.9121	SlogP: 0.53267	Reactive groups: 0

Topological Properties
Globularity: 0.299323	Sterimol/B1: 2.51729	Sterimol/B2: 3.51714	Sterimol/B3: 3.93947
Sterimol/B4: 6.46849	Sterimol/L: 10.777

Surface and Volume Properties
Accessible surface: 433.457	Positive charged surface: 320.79	Negative charged surface: 112.667	Volume: 230
Hydrophobic surface: 391.207	Hydrophilic surface: 42.25

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

search links for this molecule:

Parent related molecule:

MMs02283319
NCID-ZINC01641332