CHEMDIV-ZINC04793674

MMsINC code: MMs00956970

• Type: Neutral
• Formula: C₂₉H₃₈N₄O₂
• SMILES: O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCN(CCCC)CC)c1c2c(n(c1)C)cccc2
• InChI: InChI=1/C29H38N4O2/c1-5-7-18-33(6-2)19-12-17-30-28(34)26-22-14-8-9-15-23(22)29(35)32(4)27(26)24-20-31(3)25-16-11-10-13-21(24)25/h8-11,13-16,20,26-27H,5-7,12,17-19H2,1-4H3,(H,30,34)/t26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=80.9767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.649 g/mol
• logS: -5.0789
• SlogP: 5.1718
• Reactive groups: 0

Topological Properties

• Globularity: 0.102665
• Sterimol/B1: 3.36524
• Sterimol/B2: 4.62917
• Sterimol/B3: 5.95859
• Sterimol/B4: 8.63995
• Sterimol/L: 20.305

Surface and Volume Properties

• Accessible surface: 842.099
• Positive charged surface: 610.029
• Negative charged surface: 227.969
• Volume: 494.875
• Hydrophobic surface: 741.666
• Hydrophilic surface: 100.433

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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