MMsINC Database Search


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MMsINC code: MMs01787222

Type: Neutral
Formula: C₂₃H₂₆N₂O₅

SMILES:

O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)N2CCC(CC2)C(=O)N)C1=O

InChI:

InChI=1/C23H26N2O5/c1-12-11-29-20-14(3)21-18(10-17(12)20)13(2)16(23(28)30-21)4-5-19(26)25-8-6-15(7-9-25)22(24)27/h10-11,15H,4-9H2,1-3H3,(H2,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7137 kcal/mol

Physical Properties
Molecular Weight: 410.47 g/mol	logS: -5.2951	SlogP: 3.24624	Reactive groups: 0

Topological Properties
Globularity: 0.0731435	Sterimol/B1: 2.30203	Sterimol/B2: 2.52623	Sterimol/B3: 5.93804
Sterimol/B4: 7.28908	Sterimol/L: 19.5844

Surface and Volume Properties
Accessible surface: 686.082	Positive charged surface: 440.96	Negative charged surface: 239.317	Volume: 386.75
Hydrophobic surface: 501.304	Hydrophilic surface: 184.778

Pharmacophoric Properties
Hydrogen bond donors: 1	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.