MMsINC Database Search


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MMsINC code: MMs02090663

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)Nc1cccc(C)c1C)CC

InChI:

InChI=1/C24H24N2O4/c1-5-30-24(29)19-16(4)25-21(20(19)17-11-7-6-8-12-17)22(27)23(28)26-18-13-9-10-14(2)15(18)3/h6-13,25H,5H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.637 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -6.36546	SlogP: 4.60506	Reactive groups: 0

Topological Properties
Globularity: 0.0507755	Sterimol/B1: 2.06385	Sterimol/B2: 4.85989	Sterimol/B3: 5.76993
Sterimol/B4: 7.56909	Sterimol/L: 19.8695

Surface and Volume Properties
Accessible surface: 707.932	Positive charged surface: 427.941	Negative charged surface: 279.991	Volume: 393
Hydrophobic surface: 581.379	Hydrophilic surface: 126.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.