MMsINC Database Search


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MMsINC code: MMs03553483

Type: Neutral
Formula: C₁₇H₁₇N₂O+

SMILES:

OCc1[n+](c2c([nH]1)cccc2)C\C=C/c1ccccc1

InChI:

InChI=1/C17H16N2O/c20-13-17-18-15-10-4-5-11-16(15)19(17)12-6-9-14-7-2-1-3-8-14/h1-11,20H,12-13H2/p+1/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9245 kcal/mol

Physical Properties
Molecular Weight: 265.336 g/mol	logS: -3.55076	SlogP: 3.1939	Reactive groups: 0

Topological Properties
Globularity: 0.0991582	Sterimol/B1: 2.84692	Sterimol/B2: 3.77297	Sterimol/B3: 5.32995
Sterimol/B4: 5.58393	Sterimol/L: 14.8173

Surface and Volume Properties
Accessible surface: 496.863	Positive charged surface: 314.408	Negative charged surface: 182.455	Volume: 269.125
Hydrophobic surface: 384.913	Hydrophilic surface: 111.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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.