MMsINC Database Search


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MMsINC code: MMs00197007

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1ccccc1C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C24H20N2O4/c1-30-19-12-6-5-11-18(19)21-20(22(27)17-9-3-2-4-10-17)23(28)24(29)26(21)15-16-8-7-13-25-14-16/h2-14,21,28H,15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.774 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.42274	SlogP: 4.2306	Reactive groups: 1

Topological Properties
Globularity: 0.151901	Sterimol/B1: 2.32666	Sterimol/B2: 2.76274	Sterimol/B3: 5.54636
Sterimol/B4: 8.80018	Sterimol/L: 15.9026

Surface and Volume Properties
Accessible surface: 603.868	Positive charged surface: 391.989	Negative charged surface: 211.879	Volume: 379.125
Hydrophobic surface: 480.955	Hydrophilic surface: 122.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00197008
ASINEX-ZINC00860791