MMsINC Database Search


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MMsINC code: MMs03031990

Type: Neutral
Formula: C₁₃H₂₀NO+

SMILES:

O1CC[N+](C)(C)C(C)C1c1ccccc1

InChI:

InChI=1/C13H20NO/c1-11-13(12-7-5-4-6-8-12)15-10-9-14(11,2)3/h4-8,11,13H,9-10H2,1-3H3/q+1/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.366 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.74464	SlogP: 2.3183	Reactive groups: 0

Topological Properties
Globularity: 0.176183	Sterimol/B1: 1.99473	Sterimol/B2: 3.25387	Sterimol/B3: 3.81875
Sterimol/B4: 6.36897	Sterimol/L: 12.2761

Surface and Volume Properties
Accessible surface: 415.271	Positive charged surface: 316.068	Negative charged surface: 99.2031	Volume: 223.25
Hydrophobic surface: 352.096	Hydrophilic surface: 63.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.