PUBCHEM-ZINC05559976

MMsINC code: MMs03307041

• Type: Neutral
• Formula: C₂₃H₄₄N₄O
• SMILES: O=C(NC1CC(NC(C1)(C)C)(C)C)\C=C\C(NC1CC(NC(C1)(C)C)(C)C)C
• InChI: InChI=1/C23H44N4O/c1-16(24-17-12-20(2,3)26-21(4,5)13-17)10-11-19(28)25-18-14-22(6,7)27-23(8,9)15-18/h10-11,16-18,24,26-27H,12-15H2,1-9H3,(H,25,28)/b11-10+/t16-/m1/s1

Potential Energy
Epot(MMFF94)=37.1159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.632 g/mol
• logS: -3.6194
• SlogP: 3.2553
• Reactive groups: 0

Topological Properties

• Globularity: 0.111809
• Sterimol/B1: 2.19329
• Sterimol/B2: 2.78365
• Sterimol/B3: 5.97766
• Sterimol/B4: 9.35238
• Sterimol/L: 17.6289

Surface and Volume Properties

• Accessible surface: 729.795
• Positive charged surface: 532.97
• Negative charged surface: 196.825
• Volume: 435
• Hydrophobic surface: 500.667
• Hydrophilic surface: 229.128

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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