MMsINC Database Search


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MMsINC code: MMs00142882

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

OC=1c2c(N(CCC(C)C)C(=O)C=1C(=O)Nc1ccc(cc1)C(OC)=O)cccc2

InChI:

InChI=1/C23H24N2O5/c1-14(2)12-13-25-18-7-5-4-6-17(18)20(26)19(22(25)28)21(27)24-16-10-8-15(9-11-16)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)=108.435 kcal/mol

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

Topological Properties
Globularity: 0.0222127	Sterimol/B1: 2.07909	Sterimol/B2: 2.76698	Sterimol/B3: 4.47588
Sterimol/B4: 9.64101	Sterimol/L: 19.4907

Surface and Volume Properties
Accessible surface: 689.642	Positive charged surface: 447.9	Negative charged surface: 241.742	Volume: 387.25
Hydrophobic surface: 525.208	Hydrophilic surface: 164.434

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.