SIAL-ZINC04208904

MMsINC code: MMs03915661

• Type: Neutral
• Formula: C₃₀H₃₀N₄O₄
• SMILES: OC(=O)CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(=C2)c(CCC(O)=O)c5C)C(=C4)C)c(c3)C)C=1C
• InChI: InChI=1/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31,34H,5-8H2,1-4H3,(H,35,36)(H,37,38)/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-

Potential Energy
Epot(MMFF94)=82.2407 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.594 g/mol
• logS: -4.56744
• SlogP: 3.97021
• Reactive groups: 0

Topological Properties

• Globularity: 0.0339476
• Sterimol/B1: 2.91331
• Sterimol/B2: 3.34527
• Sterimol/B3: 3.84898
• Sterimol/B4: 10.041
• Sterimol/L: 17.1152

Surface and Volume Properties

• Accessible surface: 784.772
• Positive charged surface: 445.585
• Negative charged surface: 339.187
• Volume: 491.625
• Hydrophobic surface: 566.973
• Hydrophilic surface: 217.799

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1