MMsINC Database Search


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MMsINC code: MMs02344855

Type: Neutral
Formula: C₁₆H₁₇N₂O₂+

SMILES:

O(C)c1cc(ccc1OC)CC[n+]1cc(ccc1)C#N

InChI:

InChI=1/C16H17N2O2/c1-19-15-6-5-13(10-16(15)20-2)7-9-18-8-3-4-14(11-17)12-18/h3-6,8,10,12H,7,9H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2522 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -2.27742	SlogP: 2.37205	Reactive groups: 0

Topological Properties
Globularity: 0.0235132	Sterimol/B1: 2.44551	Sterimol/B2: 2.74684	Sterimol/B3: 3.06364
Sterimol/B4: 7.13582	Sterimol/L: 16.2807

Surface and Volume Properties
Accessible surface: 544.93	Positive charged surface: 396.611	Negative charged surface: 148.319	Volume: 272.625
Hydrophobic surface: 415.411	Hydrophilic surface: 129.519

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.