PUBCHEM-ZINC06176873

MMsINC code: MMs03582556

• Type: Neutral
• Formula: C₂₇H₃₁N₇O₃
• SMILES: O1CCCC1Cn1nnnc1C(N1CCN(CC1)c1ccccc1)c1cc2c(nc1O)cc(OC)cc2
• InChI: InChI=1/C27H31N7O3/c1-36-21-10-9-19-16-23(27(35)28-24(19)17-21)25(26-29-30-31-34(26)18-22-8-5-15-37-22)33-13-11-32(12-14-33)20-6-3-2-4-7-20/h2-4,6-7,9-10,16-17,22,25H,5,8,11-15,18H2,1H3,(H,28,35)/t22-,25+/m0/s1

Potential Energy
Epot(MMFF94)=191.234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.591 g/mol
• logS: -3.85448
• SlogP: 3.388
• Reactive groups: 0

Topological Properties

• Globularity: 0.0721774
• Sterimol/B1: 3.68073
• Sterimol/B2: 5.14088
• Sterimol/B3: 6.16707
• Sterimol/B4: 9.56725
• Sterimol/L: 18.8064

Surface and Volume Properties

• Accessible surface: 780.703
• Positive charged surface: 511.634
• Negative charged surface: 231.393
• Volume: 470.5
• Hydrophobic surface: 655.194
• Hydrophilic surface: 125.509

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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