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PUBCHEM-ZINC06080069

MMsINC code: MMs03532708

Type: Tautomer
Formula: C₂₄H₂₀N₂O₄

SMILES:

OC1=C(C(=O)c2ccncc2)C(N(CCc2ccccc2)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C24H20N2O4/c27-19-8-4-7-18(15-19)21-20(22(28)17-9-12-25-13-10-17)23(29)24(30)26(21)14-11-16-5-2-1-3-6-16/h1-10,12-13,15,21,27,29H,11,14H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7366 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.07188	SlogP: 3.70367	Reactive groups: 1

Topological Properties
Globularity: 0.230376	Sterimol/B1: 3.16509	Sterimol/B2: 4.47238	Sterimol/B3: 6.56968
Sterimol/B4: 6.91218	Sterimol/L: 17.024

Surface and Volume Properties
Accessible surface: 661.637	Positive charged surface: 398.205	Negative charged surface: 263.432	Volume: 379.375
Hydrophobic surface: 489.571	Hydrophilic surface: 172.066

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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Parent related molecule:

MMs03532707
PUBCHEM-ZINC06080069