MMsINC Database Search


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MMsINC code: MMs02054849

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O=C1N(CC(NC(=O)Cc2ccc([N+](=O)[O-])cc2)C1)c1ccc(cc1)C

InChI:

InChI=1/C19H19N3O4/c1-13-2-6-16(7-3-13)21-12-15(11-19(21)24)20-18(23)10-14-4-8-17(9-5-14)22(25)26/h2-9,15H,10-12H2,1H3,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.363 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.77783	SlogP: 2.36739	Reactive groups: 0

Topological Properties
Globularity: 0.0292568	Sterimol/B1: 3.19131	Sterimol/B2: 3.34413	Sterimol/B3: 4.1804
Sterimol/B4: 5.18784	Sterimol/L: 20.92

Surface and Volume Properties
Accessible surface: 622.307	Positive charged surface: 344.684	Negative charged surface: 277.624	Volume: 328
Hydrophobic surface: 466.958	Hydrophilic surface: 155.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.