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CHEMDIV-ZINC06786319

MMsINC code: MMs01023695

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1C(Nc1ccc(cc1)C(O)=O)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.458 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -5.51109	SlogP: 4.9497	Reactive groups: 0

Topological Properties
Globularity: 0.311365	Sterimol/B1: 2.1347	Sterimol/B2: 2.73559	Sterimol/B3: 7.71194
Sterimol/B4: 10.8229	Sterimol/L: 16.0439

Surface and Volume Properties
Accessible surface: 656.588	Positive charged surface: 388.235	Negative charged surface: 264.413	Volume: 377.375
Hydrophobic surface: 503.456	Hydrophilic surface: 153.132

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs01023696
CHEMDIV-ZINC06786319