NCID-ZINC04879789

MMsINC code: MMs02412022

• Type: Neutral
• Formula: C₃₁H₃₀N₄O₅
• SMILES: O1CC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1n1c2N=CNC(=O)c2nc1
• InChI: InChI=1/C31H30N4O5/c36-30-26-29(32-20-33-30)35(21-34-26)31-28(39-18-24-14-8-3-9-15-24)27(38-17-23-12-6-2-7-13-23)25(19-40-31)37-16-22-10-4-1-5-11-22/h1-15,20-21,25,27-28,31H,16-19H2,(H,32,33,36)/t25-,27-,28-,31+/m1/s1

Potential Energy
Epot(MMFF94)=195.816 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.604 g/mol
• logS: -6.95397
• SlogP: 5.466
• Reactive groups: 0

Topological Properties

• Globularity: 0.181403
• Sterimol/B1: 3.59582
• Sterimol/B2: 4.95556
• Sterimol/B3: 6.72671
• Sterimol/B4: 7.36376
• Sterimol/L: 18.3646

Surface and Volume Properties

• Accessible surface: 752.47
• Positive charged surface: 487.822
• Negative charged surface: 264.648
• Volume: 506.5
• Hydrophobic surface: 641.946
• Hydrophilic surface: 110.524

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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