MMsINC Database Search


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MMsINC code: MMs01556716

Type: Neutral
Formula: C₂₄H₂₄N₂O₅

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)COC(=O)c2cc3c(cc2O)cccc3)cc1

InChI:

InChI=1/C24H24N2O5/c1-30-20-8-6-19(7-9-20)25-10-12-26(13-11-25)23(28)16-31-24(29)21-14-17-4-2-3-5-18(17)15-22(21)27/h2-9,14-15,27H,10-13,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.636 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -5.27009	SlogP: 3.0596	Reactive groups: 0

Topological Properties
Globularity: 0.0375504	Sterimol/B1: 2.1964	Sterimol/B2: 3.79255	Sterimol/B3: 6.21887
Sterimol/B4: 6.42791	Sterimol/L: 23.1698

Surface and Volume Properties
Accessible surface: 713.198	Positive charged surface: 475.529	Negative charged surface: 227.68	Volume: 397.75
Hydrophobic surface: 581.553	Hydrophilic surface: 131.645

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.