MMsINC Database Search


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MMsINC code: MMs00356192

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9345 kcal/mol

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

Topological Properties
Globularity: 0.250603	Sterimol/B1: 2.23509	Sterimol/B2: 2.36707	Sterimol/B3: 5.18956
Sterimol/B4: 6.59845	Sterimol/L: 12.2708

Surface and Volume Properties
Accessible surface: 422.903	Positive charged surface: 320.779	Negative charged surface: 102.124	Volume: 226.5
Hydrophobic surface: 337.443	Hydrophilic surface: 85.46

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

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Parent related molecule:

MMs00356191
ASINEX-ZINC04612890