MMsINC Database Search


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MMsINC code: MMs01970457

Type: Neutral
Formula: C₁₇H₁₇N₂O+

SMILES:

O(C)c1cc2c([nH]cc2\C=C\c2cc[n+](cc2)C)cc1

InChI:

InChI=1/C17H16N2O/c1-19-9-7-13(8-10-19)3-4-14-12-18-17-6-5-15(20-2)11-16(14)17/h3-12H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.23 kcal/mol

Physical Properties
Molecular Weight: 265.336 g/mol	logS: -2.89737	SlogP: 3.5306	Reactive groups: 0

Topological Properties
Globularity: 0.004467	Sterimol/B1: 2.38062	Sterimol/B2: 2.51327	Sterimol/B3: 3.62366
Sterimol/B4: 6.43513	Sterimol/L: 16.6274

Surface and Volume Properties
Accessible surface: 532.818	Positive charged surface: 371.585	Negative charged surface: 155.427	Volume: 273.125
Hydrophobic surface: 415.531	Hydrophilic surface: 117.287

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.