MMsINC Database Search


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MMsINC code: MMs00180836

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(cc3)C)cc2)cc1)CC

InChI:

InChI=1/C24H22N2O4/c1-3-30-24(29)19-10-14-21(15-11-19)26-23(28)18-8-12-20(13-9-18)25-22(27)17-6-4-16(2)5-7-17/h4-15H,3H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.908 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -6.50772	SlogP: 4.67632	Reactive groups: 0

Topological Properties
Globularity: 0.0121238	Sterimol/B1: 2.42663	Sterimol/B2: 2.52622	Sterimol/B3: 3.8355
Sterimol/B4: 5.12824	Sterimol/L: 26.105

Surface and Volume Properties
Accessible surface: 736.905	Positive charged surface: 428.866	Negative charged surface: 308.039	Volume: 388.875
Hydrophobic surface: 599.988	Hydrophilic surface: 136.917

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.