MMsINC Database Search


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MMsINC code: MMs02841334

Type: Neutral
Formula: C₁₂H₁₉N₂O₂+

SMILES:

O(C(=O)NC)c1cc(ccc1)C[N+](C)(C)C

InChI:

InChI=1/C12H18N2O2/c1-13-12(15)16-11-7-5-6-10(8-11)9-14(2,3)4/h5-8H,9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9054 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -1.31333	SlogP: 1.8774	Reactive groups: 0

Topological Properties
Globularity: 0.0714454	Sterimol/B1: 2.8817	Sterimol/B2: 2.93981	Sterimol/B3: 3.70124
Sterimol/B4: 6.06162	Sterimol/L: 14.3249

Surface and Volume Properties
Accessible surface: 461.626	Positive charged surface: 380.381	Negative charged surface: 81.2453	Volume: 230.375
Hydrophobic surface: 339.505	Hydrophilic surface: 122.121

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.