MMsINC Database Search


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MMsINC code: MMs02054884

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8492 kcal/mol

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

Topological Properties
Globularity: 0.0743032	Sterimol/B1: 3.3357	Sterimol/B2: 3.40516	Sterimol/B3: 4.91381
Sterimol/B4: 6.71497	Sterimol/L: 18.5714

Surface and Volume Properties
Accessible surface: 611.412	Positive charged surface: 316.425	Negative charged surface: 294.987	Volume: 327.375
Hydrophobic surface: 458.458	Hydrophilic surface: 152.954

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.