NCID-ZINC04769428

MMsINC code: MMs02402208

• Type: Neutral
• Formula: C₃₈H₄₆N₄O₄
• SMILES: O(C(=O)CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(CCC(OCC)=O)c5C)C(CC)=C4C)c(CC)c3C)C=1C)CC
• InChI: InChI=1/C38H46N4O4/c1-9-25-21(5)29-17-30-23(7)27(13-15-37(43)45-11-3)35(41-30)20-36-28(14-16-38(44)46-12-4)24(8)32(42-36)19-34-26(10-2)22(6)31(40-34)18-33(25)39-29/h17-20,39,42H,9-16H2,1-8H3/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-

Potential Energy
Epot(MMFF94)=103.98 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.81 g/mol
• logS: -7.25438
• SlogP: 6.26978
• Reactive groups: 1

Topological Properties

• Globularity: 0.0382177
• Sterimol/B1: 3.15681
• Sterimol/B2: 4.0423
• Sterimol/B3: 4.183
• Sterimol/B4: 10.7803
• Sterimol/L: 21.0329

Surface and Volume Properties

• Accessible surface: 995.408
• Positive charged surface: 640.749
• Negative charged surface: 354.659
• Volume: 639.25
• Hydrophobic surface: 804.089
• Hydrophilic surface: 191.319

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0