MMsINC Database Search


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MMsINC code: MMs00254643

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(Cc2cccnc2)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C24H20N2O4/c1-15-4-6-18(7-5-15)22(28)20-21(17-8-10-19(27)11-9-17)26(24(30)23(20)29)14-16-3-2-12-25-13-16/h2-13,21,27,29H,14H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.888 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.48433	SlogP: 4.23602	Reactive groups: 1

Topological Properties
Globularity: 0.131886	Sterimol/B1: 2.71405	Sterimol/B2: 5.35511	Sterimol/B3: 5.79831
Sterimol/B4: 6.075	Sterimol/L: 16.8581

Surface and Volume Properties
Accessible surface: 613.448	Positive charged surface: 378.694	Negative charged surface: 234.754	Volume: 376.875
Hydrophobic surface: 441.555	Hydrophilic surface: 171.893

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00254646 ASINEX-ZINC01438249	MMs00254644 ASINEX-ZINC01438249	MMs00254645 ASINEX-ZINC01438249
MMs00254647 ASINEX-ZINC01438249