MMsINC Database Search


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MMsINC code: MMs02414933

Type: Neutral
Formula: C₂₂H₁₉N₂O+

SMILES:

Oc1c2ncccc2c(cc1\C=C/c1c2c([n+](cc1)C)cccc2)C

InChI:

InChI=1/C22H18N2O/c1-15-14-17(22(25)21-18(15)7-5-12-23-21)10-9-16-11-13-24(2)20-8-4-3-6-19(16)20/h3-14H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.454 kcal/mol

Physical Properties
Molecular Weight: 327.407 g/mol	logS: -5.10428	SlogP: 4.75612	Reactive groups: 0

Topological Properties
Globularity: 0.120756	Sterimol/B1: 2.2593	Sterimol/B2: 3.16154	Sterimol/B3: 5.68166
Sterimol/B4: 6.99888	Sterimol/L: 15.5298

Surface and Volume Properties
Accessible surface: 553.544	Positive charged surface: 359.721	Negative charged surface: 186.258	Volume: 327.5
Hydrophobic surface: 458.936	Hydrophilic surface: 94.608

Pharmacophoric Properties
Hydrogen bond donors: 1	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.