NCID-ZINC04934045

MMsINC code: MMs02416912

• Type: Neutral
• Formula: C₃₁H₃₄N₄O₂
• SMILES: OC(=O)CCC=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c(cc5C)=C2)C(CC)=C4C)c(CC)c3C)C=1C
• InChI: InChI=1/C31H34N4O2/c1-7-21-18(5)27-15-30-22(8-2)17(4)25(34-30)14-26-19(6)23(9-10-31(36)37)28(33-26)12-20-11-16(3)24(32-20)13-29(21)35-27/h11-15,32,34H,7-10H2,1-6H3,(H,36,37)/b20-12-,24-13-,25-14-,26-14-,27-15-,28-12-,29-13-,30-15-

Potential Energy
Epot(MMFF94)=90.6045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.639 g/mol
• logS: -5.86251
• SlogP: 5.29561
• Reactive groups: 0

Topological Properties

• Globularity: 0.0334183
• Sterimol/B1: 2.14562
• Sterimol/B2: 2.6547
• Sterimol/B3: 4.23953
• Sterimol/B4: 12.8307
• Sterimol/L: 18.3178

Surface and Volume Properties

• Accessible surface: 787.589
• Positive charged surface: 472.839
• Negative charged surface: 314.75
• Volume: 502
• Hydrophobic surface: 619.823
• Hydrophilic surface: 167.766

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: 1
• Oprea's lead like rule: 0