NCID-ZINC05742791

MMsINC code: MMs02493687

• Type: Neutral
• Formula: C₃₀H₃₂N₄O₂
• SMILES: OC(=O)CCc1c=2[nH]c(c1)=CC1=NC(=Cc3[nH]c(C=C4N=C(C=C4C)C=2)c(CC)c3C)C(CC)=C1C
• InChI: InChI=1/C30H32N4O2/c1-6-22-17(4)25-12-21-11-19(8-9-30(35)36)27(32-21)13-20-10-16(3)24(31-20)14-28-23(7-2)18(5)26(34-28)15-29(22)33-25/h10-15,32,34H,6-9H2,1-5H3,(H,35,36)/b20-13-,21-12-,24-14-,25-12-,26-15-,27-13-,28-14-,29-15-

Potential Energy
Epot(MMFF94)=85.6445 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.612 g/mol
• logS: -5.84556
• SlogP: 4.76936
• Reactive groups: 0

Topological Properties

• Globularity: 0.0419882
• Sterimol/B1: 2.47291
• Sterimol/B2: 3.56714
• Sterimol/B3: 3.93649
• Sterimol/B4: 11.7377
• Sterimol/L: 18.0158

Surface and Volume Properties

• Accessible surface: 781.886
• Positive charged surface: 479.539
• Negative charged surface: 302.347
• Volume: 483
• Hydrophobic surface: 611.587
• Hydrophilic surface: 170.299

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 0