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MMsINC code: MMs02302745

Type: Neutral
Formula: C₂₁H₂₁N₃O₆

SMILES:

O(C(=O)C(CCc1ccc([N+](=O)[O-])cc1)(CCc1ccc([N+](=O)[O-])cc1)
C#N)CC

InChI:

InChI=1/C21H21N3O6/c1-2-30-20(25)21(15-22,13-11-16-3-7-18(8-4-16)23(26)27)14-12-17-5-9-19(10-6-17)24(28)29/h3-10H,2,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3837 kcal/mol

Physical Properties
Molecular Weight: 411.414 g/mol	logS: -6.60397	SlogP: 4.14142	Reactive groups: 0

Topological Properties
Globularity: 0.107708	Sterimol/B1: 2.55768	Sterimol/B2: 3.59369	Sterimol/B3: 6.23052
Sterimol/B4: 8.97978	Sterimol/L: 19.0041

Surface and Volume Properties
Accessible surface: 679.409	Positive charged surface: 296.241	Negative charged surface: 383.168	Volume: 374.125
Hydrophobic surface: 424.229	Hydrophilic surface: 255.18

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.