MMsINC Database Search


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MMsINC code: MMs00104469

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OC1CC[NH+](C)C(C1C)c1ccccc1

InChI:

InChI=1/C13H19NO/c1-10-12(15)8-9-14(2)13(10)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/p+1/t10-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0507 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.78355	SlogP: 0.7386	Reactive groups: 0

Topological Properties
Globularity: 0.200258	Sterimol/B1: 2.3292	Sterimol/B2: 3.20808	Sterimol/B3: 4.41833
Sterimol/B4: 7.42911	Sterimol/L: 12.1579

Surface and Volume Properties
Accessible surface: 424.249	Positive charged surface: 314.444	Negative charged surface: 109.805	Volume: 226.875
Hydrophobic surface: 336.934	Hydrophilic surface: 87.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00104468
ASINEX-ZINC00270728