MMsINC Database Search


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MMsINC code: MMs01475192

Type: Neutral
Formula: C₂₁H₂₄N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)N(Cc2ccccc2)C(C)C)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C21H24N2O7/c1-14(2)22(12-15-8-6-5-7-9-15)20(24)13-30-21(25)16-10-18(28-3)19(29-4)11-17(16)23(26)27/h5-11,14H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.064 kcal/mol

Physical Properties
Molecular Weight: 416.43 g/mol	logS: -5.1465	SlogP: 3.4724	Reactive groups: 0

Topological Properties
Globularity: 0.132032	Sterimol/B1: 3.89452	Sterimol/B2: 4.19842	Sterimol/B3: 6.84403
Sterimol/B4: 7.29974	Sterimol/L: 18.386

Surface and Volume Properties
Accessible surface: 687.013	Positive charged surface: 438.756	Negative charged surface: 248.257	Volume: 383.875
Hydrophobic surface: 510.773	Hydrophilic surface: 176.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.