MMsINC Database Search


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MMsINC code: MMs02191815

Type: Neutral
Formula: C₁₂H₁₉N₂O+

SMILES:

O=C(N)c1cc[n+](cc1)CCC(C)(C)C

InChI:

InChI=1/C12H18N2O/c1-12(2,3)6-9-14-7-4-10(5-8-14)11(13)15/h4-5,7-8H,6,9H2,1-3H3,(H-,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1142 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -2.32312	SlogP: 1.7756	Reactive groups: 0

Topological Properties
Globularity: 0.0756987	Sterimol/B1: 2.56357	Sterimol/B2: 2.728	Sterimol/B3: 4.15647
Sterimol/B4: 4.8811	Sterimol/L: 14.1589

Surface and Volume Properties
Accessible surface: 442.682	Positive charged surface: 309.802	Negative charged surface: 132.88	Volume: 223
Hydrophobic surface: 250.968	Hydrophilic surface: 191.714

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.