MMsINC Database Search


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MMsINC code: MMs02240416

Type: Neutral
Formula: C₁₃H₁₉N₂O+

SMILES:

O(C)c1cc2cc([nH]c2cc1)C[N+](C)(C)C

InChI:

InChI=1/C13H19N2O/c1-15(2,3)9-11-7-10-8-12(16-4)5-6-13(10)14-11/h5-8,14H,9H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6307 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.61915	SlogP: 2.6491	Reactive groups: 0

Topological Properties
Globularity: 0.060506	Sterimol/B1: 2.59884	Sterimol/B2: 2.82921	Sterimol/B3: 4.07156
Sterimol/B4: 5.0815	Sterimol/L: 14.8915

Surface and Volume Properties
Accessible surface: 452.101	Positive charged surface: 367.286	Negative charged surface: 79.7007	Volume: 232.375
Hydrophobic surface: 365.776	Hydrophilic surface: 86.325

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

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.