MMsINC Database Search


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MMsINC code: MMs00274860

Type: Neutral
Formula: C₁₈H₁₅N₂O+

SMILES:

O=C(C[n+]1ccc(cc1)-c1ccncc1)c1ccccc1

InChI:

InChI=1/C18H15N2O/c21-18(17-4-2-1-3-5-17)14-20-12-8-16(9-13-20)15-6-10-19-11-7-15/h1-13H,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1051 kcal/mol

Physical Properties
Molecular Weight: 275.331 g/mol	logS: -3.26385	SlogP: 3.1854	Reactive groups: 0

Topological Properties
Globularity: 0.0541114	Sterimol/B1: 3.62977	Sterimol/B2: 3.63265	Sterimol/B3: 3.63363
Sterimol/B4: 3.6343	Sterimol/L: 17.7085

Surface and Volume Properties
Accessible surface: 526.222	Positive charged surface: 326.327	Negative charged surface: 187.986	Volume: 280.375
Hydrophobic surface: 453.709	Hydrophilic surface: 72.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.