MMsINC Database Search


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MMsINC code: MMs02171714

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(C(C(CC(C)C)(C)C)(C)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)
[O-]

InChI:

InChI=1/C21H26N2O5/c1-15(2)14-20(3,4)21(5,16-9-7-6-8-10-16)28-19-12-11-17(22(24)25)13-18(19)23(26)27/h6-13,15H,14H2,1-5H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.741 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -7.58901	SlogP: 6.181	Reactive groups: 0

Topological Properties
Globularity: 0.16616	Sterimol/B1: 3.14666	Sterimol/B2: 4.96195	Sterimol/B3: 5.52196
Sterimol/B4: 6.01148	Sterimol/L: 16.4181

Surface and Volume Properties
Accessible surface: 587.534	Positive charged surface: 291.95	Negative charged surface: 295.584	Volume: 361.625
Hydrophobic surface: 361.664	Hydrophilic surface: 225.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.