NCID-ZINC04208903

MMsINC code: MMs02383044

• Type: Neutral
• Formula: C₃₂H₃₄N₄O₄
• SMILES: O(C(=O)CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(CCC(OC)=O)c5C)C(=C4)C)c(c3)C)C=1C)C
• InChI: InChI=1/C32H34N4O4/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22/h11-16,33,36H,7-10H2,1-6H3/b21-13-,22-14-,25-13-,26-15-,27-14-,28-15-,29-16-,30-16-

Potential Energy
Epot(MMFF94)=102.486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.648 g/mol
• logS: -5.3921
• SlogP: 4.14701
• Reactive groups: 1

Topological Properties

• Globularity: 0.0313218
• Sterimol/B1: 2.73743
• Sterimol/B2: 3.72263
• Sterimol/B3: 4.04138
• Sterimol/B4: 9.83829
• Sterimol/L: 18.4013

Surface and Volume Properties

• Accessible surface: 853.25
• Positive charged surface: 551.614
• Negative charged surface: 301.637
• Volume: 530.5
• Hydrophobic surface: 749.294
• Hydrophilic surface: 103.956

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