MMsINC Database Search


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MMsINC code: MMs01197967

Type: Neutral
Formula: C₂₃H₃₀N₂O₅

SMILES:

O(Cc1ccccc1)CC(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C)CC

InChI:

InChI=1/C23H30N2O5/c1-7-25(19(26)14-30-13-18-11-9-8-10-12-18)17(4)22(27)20-15(2)21(23(28)29-6)24(5)16(20)3/h8-12,17H,7,13-14H2,1-6H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.173 kcal/mol

Physical Properties
Molecular Weight: 414.502 g/mol	logS: -3.66707	SlogP: 3.69064	Reactive groups: 0

Topological Properties
Globularity: 0.0898247	Sterimol/B1: 2.50556	Sterimol/B2: 4.36442	Sterimol/B3: 5.9897
Sterimol/B4: 9.082	Sterimol/L: 17.2815

Surface and Volume Properties
Accessible surface: 702.575	Positive charged surface: 487.571	Negative charged surface: 215.005	Volume: 408
Hydrophobic surface: 585.728	Hydrophilic surface: 116.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.