MMsINC Database Search


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MMsINC code: MMs02993490

Type: Neutral
Formula: C₁₀H₁₅N₂O+

SMILES:

O=C(NC)c1ccc[n+](c1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7437 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -0.67147	SlogP: 1.0101	Reactive groups: 0

Topological Properties
Globularity: 0.0404198	Sterimol/B1: 2.43682	Sterimol/B2: 2.52617	Sterimol/B3: 3.15892
Sterimol/B4: 6.01146	Sterimol/L: 13.735

Surface and Volume Properties
Accessible surface: 410.269	Positive charged surface: 319.702	Negative charged surface: 90.5669	Volume: 189.625
Hydrophobic surface: 305.315	Hydrophilic surface: 104.954

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.