MMsINC Database Search


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MMsINC code: MMs00777606

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O(C)c1cc([N+](=O)[O-])c(NC(=O)c2ccc(NC(=O)CCCC)cc2)cc1

InChI:

InChI=1/C19H21N3O5/c1-3-4-5-18(23)20-14-8-6-13(7-9-14)19(24)21-16-11-10-15(27-2)12-17(16)22(25)26/h6-12H,3-5H2,1-2H3,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.994 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -5.63714	SlogP: 3.9844	Reactive groups: 0

Topological Properties
Globularity: 0.00889324	Sterimol/B1: 2.52431	Sterimol/B2: 2.8677	Sterimol/B3: 4.10338
Sterimol/B4: 6.59695	Sterimol/L: 22.7584

Surface and Volume Properties
Accessible surface: 653.856	Positive charged surface: 406.597	Negative charged surface: 247.259	Volume: 343.5
Hydrophobic surface: 476.744	Hydrophilic surface: 177.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.