MMsINC Database Search


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MMsINC code: MMs02425909

Type: Neutral
Formula: C₁₉H₁₉N₂O₄+

SMILES:

O(C)c1cc2c(cc1N=O)c[n+](cc2Cc1cc(O)c(OC)cc1)C

InChI:

InChI=1/C19H18N2O4/c1-21-10-13(6-12-4-5-18(24-2)17(22)7-12)15-9-19(25-3)16(20-23)8-14(15)11-21/h4-5,7-11H,6H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.793 kcal/mol

Physical Properties
Molecular Weight: 339.371 g/mol	logS: -3.87292	SlogP: 3.73497	Reactive groups: 0

Topological Properties
Globularity: 0.144353	Sterimol/B1: 1.969	Sterimol/B2: 4.08536	Sterimol/B3: 4.19332
Sterimol/B4: 10.7596	Sterimol/L: 14.9396

Surface and Volume Properties
Accessible surface: 570.755	Positive charged surface: 408.715	Negative charged surface: 152.546	Volume: 320.75
Hydrophobic surface: 451.636	Hydrophilic surface: 119.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.