MMsINC Database Search


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MMsINC code: MMs00447205

Type: Neutral
Formula: C₁₃H₂₀NO+

SMILES:

O1C[N+](CCC1(C)c1ccccc1)(C)C

InChI:

InChI=1/C13H20NO/c1-13(12-7-5-4-6-8-12)9-10-14(2,3)11-15-13/h4-8H,9-11H2,1-3H3/q+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9733 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.65191	SlogP: 2.6675	Reactive groups: 0

Topological Properties
Globularity: 0.186012	Sterimol/B1: 1.969	Sterimol/B2: 3.57026	Sterimol/B3: 3.69192
Sterimol/B4: 5.78937	Sterimol/L: 12.7893

Surface and Volume Properties
Accessible surface: 423.346	Positive charged surface: 317.571	Negative charged surface: 105.775	Volume: 224
Hydrophobic surface: 357.956	Hydrophilic surface: 65.39

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

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Ions/Tautomers related molecules: no related molecules available.