NCID-ZINC04791965

MMsINC code: MMs02406327

• Type: Neutral
• Formula: C₃₄H₃₂N₆O₄
• SMILES: O(C(=O)CCC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(CCC(OC)=O)c5C)C(C#N)=C4C)c(C#N)c3C)C=1C)C
• InChI: InChI=1/C34H32N6O4/c1-17-21(7-9-33(41)43-5)29-14-30-22(8-10-34(42)44-6)18(2)27(38-30)12-31-24(16-36)20(4)28(40-31)13-32-23(15-35)19(3)26(39-32)11-25(17)37-29/h11-14,38-39H,7-10H2,1-6H3/b25-11-,26-11-,27-12-,28-13-,29-14-,30-14-,31-12-,32-13-

Potential Energy
Epot(MMFF94)=116.522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.668 g/mol
• logS: -6.12999
• SlogP: 3.91248
• Reactive groups: 1

Topological Properties

• Globularity: 0.0565767
• Sterimol/B1: 3.03369
• Sterimol/B2: 3.83105
• Sterimol/B3: 5.31607
• Sterimol/B4: 11.7829
• Sterimol/L: 18.9938

Surface and Volume Properties

• Accessible surface: 911.234
• Positive charged surface: 553.22
• Negative charged surface: 358.015
• Volume: 568
• Hydrophobic surface: 667.403
• Hydrophilic surface: 243.831

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0