MMsINC Database Search


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MMsINC code: MMs00197008

Type: Tautomer
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/h2-14,20-21H,15H2,1H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.142 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.32108	SlogP: 3.6038	Reactive groups: 0

Topological Properties
Globularity: 0.249844	Sterimol/B1: 2.37316	Sterimol/B2: 4.3497	Sterimol/B3: 6.1085
Sterimol/B4: 7.13865	Sterimol/L: 15.5101

Surface and Volume Properties
Accessible surface: 596.892	Positive charged surface: 375.38	Negative charged surface: 221.512	Volume: 376.125
Hydrophobic surface: 482.319	Hydrophilic surface: 114.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00197007
ASINEX-ZINC00860791