MMsINC Database Search


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MMsINC code: MMs02414930

Type: Neutral
Formula: C₂₂H₁₉N₂O₂+

SMILES:

Oc1c2ncccc2c(cc1\C=C/c1[n+](c2c(cc1)cccc2O)C)C

InChI:

InChI=1/C22H18N2O2/c1-14-13-16(22(26)20-18(14)6-4-12-23-20)9-11-17-10-8-15-5-3-7-19(25)21(15)24(17)2/h3-13,25H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.05 kcal/mol

Physical Properties
Molecular Weight: 343.406 g/mol	logS: -4.5818	SlogP: 4.46172	Reactive groups: 0

Topological Properties
Globularity: 0.330826	Sterimol/B1: 2.37077	Sterimol/B2: 3.1222	Sterimol/B3: 7.06631
Sterimol/B4: 7.17404	Sterimol/L: 13.0731

Surface and Volume Properties
Accessible surface: 542.016	Positive charged surface: 351.882	Negative charged surface: 184.5	Volume: 331.625
Hydrophobic surface: 428.347	Hydrophilic surface: 113.669

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.