MMsINC Database Search


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MMsINC code: MMs01687215

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C21H22N2O5/c1-2-20(24)15-6-9-17(10-7-15)28-21(25)16-8-11-18(19(14-16)23(26)27)22-12-4-3-5-13-22/h6-11,14H,2-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.043 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -5.48477	SlogP: 4.397	Reactive groups: 0

Topological Properties
Globularity: 0.0355271	Sterimol/B1: 3.29021	Sterimol/B2: 3.30905	Sterimol/B3: 3.94798
Sterimol/B4: 5.55561	Sterimol/L: 21.5497

Surface and Volume Properties
Accessible surface: 650.203	Positive charged surface: 395.004	Negative charged surface: 255.199	Volume: 353.5
Hydrophobic surface: 493.118	Hydrophilic surface: 157.085

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: 1

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Ions/Tautomers related molecules: no related molecules available.