MMsINC Database Search


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MMsINC code: MMs03257815

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C20H20N2O4/c1-11-19(13(3)23)12(2)22-20(11)17(24)10-26-18(25)8-14-9-21-16-7-5-4-6-15(14)16/h4-7,9,21-22H,8,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6046 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.5995	SlogP: 3.28401	Reactive groups: 1

Topological Properties
Globularity: 0.0619724	Sterimol/B1: 2.24146	Sterimol/B2: 3.66558	Sterimol/B3: 4.71319
Sterimol/B4: 6.8655	Sterimol/L: 18.9263

Surface and Volume Properties
Accessible surface: 640.084	Positive charged surface: 380.11	Negative charged surface: 256.74	Volume: 335.75
Hydrophobic surface: 472.237	Hydrophilic surface: 167.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.