MMsINC Database Search


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MMsINC code: MMs02228055

Type: Neutral
Formula: C₁₂H₁₉N₂O+

SMILES:

O=C(N)c1ccc[n+](c1)CCCCCC

InChI:

InChI=1/C12H18N2O/c1-2-3-4-5-8-14-9-6-7-11(10-14)12(13)15/h6-7,9-10H,2-5,8H2,1H3,(H-,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1179 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -2.32312	SlogP: 1.9197	Reactive groups: 0

Topological Properties
Globularity: 0.0546936	Sterimol/B1: 2.31502	Sterimol/B2: 3.6828	Sterimol/B3: 4.28465
Sterimol/B4: 4.97935	Sterimol/L: 15.7036

Surface and Volume Properties
Accessible surface: 471.28	Positive charged surface: 350.014	Negative charged surface: 121.266	Volume: 224.625
Hydrophobic surface: 311.074	Hydrophilic surface: 160.206

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.