NCID-ZINC04537479

MMsINC code: MMs02390630

• Type: Neutral
• Formula: C₃₈H₄₂N₄O₄
• SMILES: O(C(=O)CCC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(CCC(OCC)=O)c5C)C(C=C)=C4C)c(C=C)c3C)C=1C)CC
• InChI: InChI=1/C38H42N4O4/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/h9-10,17-20,39,42H,1-2,11-16H2,3-8H3/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-

Potential Energy
Epot(MMFF94)=127.428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 618.778 g/mol
• logS: -7.64903
• SlogP: 6.12641
• Reactive groups: 1

Topological Properties

• Globularity: 0.0863958
• Sterimol/B1: 2.154
• Sterimol/B2: 3.34185
• Sterimol/B3: 8.52048
• Sterimol/B4: 11.4342
• Sterimol/L: 20.5817

Surface and Volume Properties

• Accessible surface: 999.493
• Positive charged surface: 624.336
• Negative charged surface: 370.881
• Volume: 624.25
• Hydrophobic surface: 790.343
• Hydrophilic surface: 209.15

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