MMsINC Database Search


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MMsINC code: MMs03305775

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=C\C(=O)N1CCCCC1c1cccnc1

InChI:

InChI=1/C19H19N3O4/c23-18-8-7-16(22(25)26)12-14(18)6-9-19(24)21-11-2-1-5-17(21)15-4-3-10-20-13-15/h3-4,6-10,12-13,17,23H,1-2,5,11H2/b9-6+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.972 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -3.62303	SlogP: 3.5579	Reactive groups: 0

Topological Properties
Globularity: 0.0472132	Sterimol/B1: 2.85017	Sterimol/B2: 2.92017	Sterimol/B3: 3.85849
Sterimol/B4: 8.55392	Sterimol/L: 14.8409

Surface and Volume Properties
Accessible surface: 586.274	Positive charged surface: 350.164	Negative charged surface: 236.11	Volume: 322.625
Hydrophobic surface: 435.105	Hydrophilic surface: 151.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.