MMsINC Database Search


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MMsINC code: MMs01970254

Type: Neutral
Formula: C₁₇H₁₇N₂O+

SMILES:

O(C)c1cc2[nH]cc(c2cc1)\C=C\c1cc[n+](cc1)C

InChI:

InChI=1/C17H16N2O/c1-19-9-7-13(8-10-19)3-4-14-12-18-17-11-15(20-2)5-6-16(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)=77.5891 kcal/mol

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

Topological Properties
Globularity: 0.00426941	Sterimol/B1: 2.37979	Sterimol/B2: 2.51306	Sterimol/B3: 2.64222
Sterimol/B4: 6.24906	Sterimol/L: 17.968

Surface and Volume Properties
Accessible surface: 531.598	Positive charged surface: 368.85	Negative charged surface: 156.942	Volume: 274.375
Hydrophobic surface: 413.326	Hydrophilic surface: 118.272

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.