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NCID-ZINC04917384

MMsINC code: MMs02416039

Type: Neutral
Formula: C₃₁H₂₅N₅O₈

SMILES:

O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1n1c2
N=C(NC(=O)c2nc1)N

InChI:

InChI=1/C31H25N5O8/c32-31-34-25-22(26(37)35-31)33-17-36(25)27-24(44-30(40)20-14-8-3-9-15-20)23(43-29(39)19-12-6-2-7-13-19)21(42-27)16-41-28(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2,(H3,32,34,35,37)/t21-,23+,24-,27+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.468 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 595.568 g/mol	logS: -7.80149	SlogP: 2.8738	Reactive groups: 0

Topological Properties
Globularity: 0.0685644	Sterimol/B1: 2.60027	Sterimol/B2: 3.969	Sterimol/B3: 4.69542
Sterimol/B4: 13.077	Sterimol/L: 19.7456

Surface and Volume Properties
Accessible surface: 860.39	Positive charged surface: 484.389	Negative charged surface: 376.001	Volume: 525.125
Hydrophobic surface: 613.531	Hydrophilic surface: 246.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.