MMsINC Database Search


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MMsINC code: MMs00259468

Type: Neutral
Formula: C₁₈H₁₇N₂O+

SMILES:

O=C(Nc1ccccc1)C[n+]1c2c(cccc2)c(cc1)C

InChI:

InChI=1/C18H16N2O/c1-14-11-12-20(17-10-6-5-9-16(14)17)13-18(21)19-15-7-3-2-4-8-15/h2-12H,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.116 kcal/mol

Physical Properties
Molecular Weight: 277.347 g/mol	logS: -4.31339	SlogP: 3.34082	Reactive groups: 0

Topological Properties
Globularity: 0.120895	Sterimol/B1: 3.11824	Sterimol/B2: 3.27605	Sterimol/B3: 5.01085
Sterimol/B4: 6.50767	Sterimol/L: 14.9885

Surface and Volume Properties
Accessible surface: 527.814	Positive charged surface: 319.883	Negative charged surface: 202.895	Volume: 280.125
Hydrophobic surface: 470.04	Hydrophilic surface: 57.774

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.