MMsINC Database Search


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MMsINC code: MMs02350244

Type: Neutral
Formula: C₁₀H₁₅N₂O+

SMILES:

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

InChI:

InChI=1/C10H14N2O/c1-2-3-6-12-7-4-5-9(8-12)10(11)13/h4-5,7-8H,2-3,6H2,1H3,(H-,11,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2178 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -1.29268	SlogP: 1.1395	Reactive groups: 0

Topological Properties
Globularity: 0.0672996	Sterimol/B1: 2.21652	Sterimol/B2: 3.60192	Sterimol/B3: 4.10854
Sterimol/B4: 5.1727	Sterimol/L: 13.3872

Surface and Volume Properties
Accessible surface: 406.385	Positive charged surface: 298.138	Negative charged surface: 108.247	Volume: 188.875
Hydrophobic surface: 247.682	Hydrophilic surface: 158.703

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.