MMsINC Database Search


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MMsINC code: MMs02054885

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O=C1N(CC(NC(=O)c2cc([N+](=O)[O-])ccc2)C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H19N3O4/c1-12-6-7-16(8-13(12)2)21-11-15(10-18(21)23)20-19(24)14-4-3-5-17(9-14)22(25)26/h3-9,15H,10-11H2,1-2H3,(H,20,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.839 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -5.19028	SlogP: 2.74694	Reactive groups: 0

Topological Properties
Globularity: 0.0276689	Sterimol/B1: 2.86209	Sterimol/B2: 2.91822	Sterimol/B3: 3.70327
Sterimol/B4: 5.6287	Sterimol/L: 20.0441

Surface and Volume Properties
Accessible surface: 610.811	Positive charged surface: 317.537	Negative charged surface: 293.274	Volume: 327
Hydrophobic surface: 455.093	Hydrophilic surface: 155.718

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.