NCID-ZINC05573669

MMsINC code: MMs02476803

• Type: Neutral
• Formula: C₃₁H₃₄N₄O₄
• SMILES: OC(=O)CCC1C=2N=C(C=c3[nH]c(cc3C)=CC3=NC(C=C3C)=Cc3[nH]c(C=2)c(CCC(O)=O)c3C)C1(C)C
• InChI: InChI=1/C31H34N4O4/c1-16-10-20-13-25-18(3)21(6-8-29(36)37)26(34-25)14-27-22(7-9-30(38)39)31(4,5)28(35-27)15-24-17(2)11-19(33-24)12-23(16)32-20/h10-15,22,33-34H,6-9H2,1-5H3,(H,36,37)(H,38,39)/b19-12-,20-13-,23-12-,24-15-,25-13-,26-14-,27-14-,28-15-/t22-/m1/s1

Potential Energy
Epot(MMFF94)=128.67 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.637 g/mol
• logS: -4.39687
• SlogP: 4.29611
• Reactive groups: 0

Topological Properties

• Globularity: 0.0542409
• Sterimol/B1: 1.97266
• Sterimol/B2: 2.87312
• Sterimol/B3: 4.77542
• Sterimol/B4: 12.8258
• Sterimol/L: 18.2341

Surface and Volume Properties

• Accessible surface: 794.594
• Positive charged surface: 469.583
• Negative charged surface: 325.011
• Volume: 507.5
• Hydrophobic surface: 549.27
• Hydrophilic surface: 245.324

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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