MMsINC Database Search


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MMsINC code: MMs03441144

Type: Neutral
Formula: C₁₆H₁₇N₂O+

SMILES:

O=C(\C=C\[n+]1ccccc1N)c1ccc(cc1)CC

InChI:

InChI=1/C16H16N2O/c1-2-13-6-8-14(9-7-13)15(19)10-12-18-11-4-3-5-16(18)17/h3-12,17H,2H2,1H3/p+1/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1314 kcal/mol

Physical Properties
Molecular Weight: 253.325 g/mol	logS: -3.38946	SlogP: 2.47227	Reactive groups: 1

Topological Properties
Globularity: 0.0142099	Sterimol/B1: 2.09601	Sterimol/B2: 3.46373	Sterimol/B3: 3.90809
Sterimol/B4: 5.15639	Sterimol/L: 16.7025

Surface and Volume Properties
Accessible surface: 508.002	Positive charged surface: 315.146	Negative charged surface: 192.856	Volume: 260.375
Hydrophobic surface: 359.959	Hydrophilic surface: 148.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.