MMsINC Database Search


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MMsINC code: MMs02278280

Type: Neutral
Formula: C₁₄H₁₅N₂O+

SMILES:

O=C(N)c1ccc[n+](c1)CCc1ccccc1

InChI:

InChI=1/C14H14N2O/c15-14(17)13-7-4-9-16(11-13)10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H-,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5324 kcal/mol

Physical Properties
Molecular Weight: 227.287 g/mol	logS: -2.07785	SlogP: 1.58207	Reactive groups: 0

Topological Properties
Globularity: 0.0210915	Sterimol/B1: 2.66497	Sterimol/B2: 2.83323	Sterimol/B3: 3.85736
Sterimol/B4: 5.035	Sterimol/L: 15.1878

Surface and Volume Properties
Accessible surface: 465.763	Positive charged surface: 291.786	Negative charged surface: 173.977	Volume: 231.875
Hydrophobic surface: 332.122	Hydrophilic surface: 133.641

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.