MMsINC Database Search


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MMsINC code: MMs02205315

Type: Neutral
Formula: C₂₁H₂₄N₄O₆

SMILES:

O=C(NCCCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])
cc1

InChI:

InChI=1/C21H24N4O6/c26-20(16-6-10-18(11-7-16)24(28)29)22-14-4-2-1-3-5-15-23-21(27)17-8-12-19(13-9-17)25(30)31/h6-13H,1-5,14-15H2,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4551 kcal/mol

Physical Properties
Molecular Weight: 428.445 g/mol	logS: -6.37424	SlogP: 3.6133	Reactive groups: 0

Topological Properties
Globularity: 0.00424316	Sterimol/B1: 2.3744	Sterimol/B2: 2.37666	Sterimol/B3: 3.22926
Sterimol/B4: 6.05725	Sterimol/L: 27.5222

Surface and Volume Properties
Accessible surface: 751.699	Positive charged surface: 396.749	Negative charged surface: 354.95	Volume: 394
Hydrophobic surface: 502.942	Hydrophilic surface: 248.757

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: 0

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Ions/Tautomers related molecules: no related molecules available.