MMsINC Database Search


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MMsINC code: MMs02414931

Type: Neutral
Formula: C₂₂H₁₉N₂O+

SMILES:

Oc1c2ncccc2c(cc1\C=C/c1[n+](c2c(cc1)cccc2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.29 kcal/mol

Physical Properties
Molecular Weight: 327.407 g/mol	logS: -4.94375	SlogP: 4.75612	Reactive groups: 0

Topological Properties
Globularity: 0.284715	Sterimol/B1: 2.36324	Sterimol/B2: 3.06949	Sterimol/B3: 6.45583
Sterimol/B4: 7.2053	Sterimol/L: 13.1688

Surface and Volume Properties
Accessible surface: 532.977	Positive charged surface: 342.094	Negative charged surface: 184.25	Volume: 326.5
Hydrophobic surface: 455.46	Hydrophilic surface: 77.517

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.