MMsINC Database Search


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MMsINC code: MMs01291144

Type: Neutral
Formula: C₂₁H₁₇N₃O₅

SMILES:

o1cccc1\C=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)/C(=O)NCc1ccccc1

InChI:

InChI=1/C21H17N3O5/c25-20(16-8-10-17(11-9-16)24(27)28)23-19(13-18-7-4-12-29-18)21(26)22-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,22,26)(H,23,25)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.674 kcal/mol

Physical Properties
Molecular Weight: 391.383 g/mol	logS: -6.35255	SlogP: 3.5415	Reactive groups: 0

Topological Properties
Globularity: 0.0498903	Sterimol/B1: 3.57846	Sterimol/B2: 3.87337	Sterimol/B3: 3.8839
Sterimol/B4: 7.74147	Sterimol/L: 19.7116

Surface and Volume Properties
Accessible surface: 668.821	Positive charged surface: 320.277	Negative charged surface: 348.544	Volume: 355.5
Hydrophobic surface: 515.225	Hydrophilic surface: 153.596

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.