MMsINC Database Search


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MMsINC code: MMs02901842

Type: Neutral
Formula: C₁₉H₁₇N₂O+

SMILES:

O=C(C[n+]1ccccc1-c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H17N2O/c1-15-8-10-16(11-9-15)19(22)14-21-13-5-3-7-18(21)17-6-2-4-12-20-17/h2-13H,14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.342 kcal/mol

Physical Properties
Molecular Weight: 289.358 g/mol	logS: -3.67537	SlogP: 3.49382	Reactive groups: 0

Topological Properties
Globularity: 0.077636	Sterimol/B1: 3.44575	Sterimol/B2: 4.02108	Sterimol/B3: 5.18299
Sterimol/B4: 6.14696	Sterimol/L: 15.0192

Surface and Volume Properties
Accessible surface: 525.919	Positive charged surface: 325.048	Negative charged surface: 200.871	Volume: 293.875
Hydrophobic surface: 475.881	Hydrophilic surface: 50.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.