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MMsINC code: MMs00931798

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC)c1ccc(N(C(=O)Cc2c3c(n(C)c2C(O)=O)cccc3)CC)cc1

InChI:

InChI=1/C22H24N2O4/c1-4-24(15-10-12-16(13-11-15)28-5-2)20(25)14-18-17-8-6-7-9-19(17)23(3)21(18)22(26)27/h6-13H,4-5,14H2,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0948 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.32138	SlogP: 4.22997	Reactive groups: 0

Topological Properties
Globularity: 0.149076	Sterimol/B1: 2.0781	Sterimol/B2: 2.44367	Sterimol/B3: 6.49778
Sterimol/B4: 8.80181	Sterimol/L: 17.5657

Surface and Volume Properties
Accessible surface: 662.718	Positive charged surface: 436.102	Negative charged surface: 223.028	Volume: 373.625
Hydrophobic surface: 520.673	Hydrophilic surface: 142.045

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00931799
CHEMDIV-ZINC04192566