MMsINC Database Search


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MMsINC code: MMs00142881

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

OC=1c2c(N(CCC(C)C)C(=O)C=1C(=O)Nc1ccccc1C(OC)=O)cccc2

InChI:

InChI=1/C23H24N2O5/c1-14(2)12-13-25-18-11-7-5-9-16(18)20(26)19(22(25)28)21(27)24-17-10-6-4-8-15(17)23(29)30-3/h4-11,14,26H,12-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.856 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -5.73045	SlogP: 3.7737	Reactive groups: 0

Topological Properties
Globularity: 0.151144	Sterimol/B1: 2.98295	Sterimol/B2: 4.82531	Sterimol/B3: 5.64344
Sterimol/B4: 8.37996	Sterimol/L: 16.8378

Surface and Volume Properties
Accessible surface: 688.846	Positive charged surface: 444.165	Negative charged surface: 244.681	Volume: 385.625
Hydrophobic surface: 536.91	Hydrophilic surface: 151.936

Pharmacophoric Properties
Hydrogen bond donors: 2	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.