NCID-ZINC05432069

MMsINC code: MMs02461226

• Type: Neutral
• Formula: C₃₁H₃₂N₄O₂
• SMILES: O(C(=O)C=1C2C(CN3C(C2)c2[nH]c4c(c2CC3)cccc4)C2(N(C=1)CCc1c2[nH]c2c1cccc2)C)C
• InChI: InChI=1/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24+,27+,31+/m1/s1

Potential Energy
Epot(MMFF94)=141.454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.623 g/mol
• logS: -5.5253
• SlogP: 5.43544
• Reactive groups: 0

Topological Properties

• Globularity: 0.0702781
• Sterimol/B1: 1.969
• Sterimol/B2: 5.88324
• Sterimol/B3: 6.21609
• Sterimol/B4: 6.91652
• Sterimol/L: 19.344

Surface and Volume Properties

• Accessible surface: 743.35
• Positive charged surface: 502.253
• Negative charged surface: 229.479
• Volume: 479
• Hydrophobic surface: 666.33
• Hydrophilic surface: 77.02

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0