MMsINC Database Search


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MMsINC code: MMs02817097

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O1CC(C(=O)N2Cc3c(nc4c(c3)cccc4)C2)C(COC(=O)C(C)(C)C)C1=O

InChI:

InChI=1/C22H24N2O5/c1-22(2,3)21(27)29-12-16-15(11-28-20(16)26)19(25)24-9-14-8-13-6-4-5-7-17(13)23-18(14)10-24/h4-8,15-16H,9-12H2,1-3H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6584 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -3.37969	SlogP: 2.9883	Reactive groups: 0

Topological Properties
Globularity: 0.0464423	Sterimol/B1: 2.26478	Sterimol/B2: 3.77314	Sterimol/B3: 4.34481
Sterimol/B4: 6.32721	Sterimol/L: 21.1684

Surface and Volume Properties
Accessible surface: 680.241	Positive charged surface: 425.69	Negative charged surface: 248.586	Volume: 371.25
Hydrophobic surface: 484.04	Hydrophilic surface: 196.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.