MMsINC Database Search


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MMsINC code: MMs02236243

Type: Neutral
Formula: C₁₉H₁₇N₂O₂+

SMILES:

O(C)c1cc(ccc1OC)C[n+]1ccc2c(cccc2)c1C#N

InChI:

InChI=1/C19H17N2O2/c1-22-18-8-7-14(11-19(18)23-2)13-21-10-9-15-5-3-4-6-16(15)17(21)12-20/h3-11H,13H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.442 kcal/mol

Physical Properties
Molecular Weight: 305.357 g/mol	logS: -4.24675	SlogP: 3.33088	Reactive groups: 0

Topological Properties
Globularity: 0.140638	Sterimol/B1: 2.13677	Sterimol/B2: 3.31712	Sterimol/B3: 5.87716
Sterimol/B4: 7.00103	Sterimol/L: 15.12

Surface and Volume Properties
Accessible surface: 539.4	Positive charged surface: 362.316	Negative charged surface: 165.402	Volume: 302.625
Hydrophobic surface: 460.245	Hydrophilic surface: 79.155

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.