NCID-ZINC04791966

MMsINC code: MMs02406328

• Type: Neutral
• Formula: C₃₅H₃₅N₅O₄
• 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=C)=C4C)c(C#N)c3C)C=1C)C
• InChI: InChI=1/C35H35N5O4/c1-8-22-18(2)28-15-33-25(17-36)21(5)27(40-33)13-26-19(3)23(9-11-34(41)43-6)31(38-26)16-32-24(10-12-35(42)44-7)20(4)29(39-32)14-30(22)37-28/h8,13-16,39-40H,1,9-12H2,2-7H3/b26-13-,27-13-,28-15-,29-14-,30-14-,31-16-,32-16-,33-15-

Potential Energy
Epot(MMFF94)=127.443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 589.696 g/mol
• logS: -6.5623
• SlogP: 4.57489
• Reactive groups: 1

Topological Properties

• Globularity: 0.0563409
• Sterimol/B1: 2.1514
• Sterimol/B2: 4.18154
• Sterimol/B3: 5.02762
• Sterimol/B4: 12.3557
• Sterimol/L: 18.896

Surface and Volume Properties

• Accessible surface: 930.258
• Positive charged surface: 572.128
• Negative charged surface: 353.699
• Volume: 580.875
• Hydrophobic surface: 719.595
• Hydrophilic surface: 210.663

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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