NCID-ZINC01702358

MMsINC code: MMs02331704

• Type: Neutral
• Formula: C₂₈H₄₀N₆O
• SMILES: O(C)c1ccc(Nc2nc(NC3CCC(N(C)C)CC3)c3c(n2)cccc3)cc1CN(CC)CC
• InChI: InChI=1/C28H40N6O/c1-6-34(7-2)19-20-18-22(14-17-26(20)35-5)30-28-31-25-11-9-8-10-24(25)27(32-28)29-21-12-15-23(16-13-21)33(3)4/h8-11,14,17-18,21,23H,6-7,12-13,15-16,19H2,1-5H3,(H2,29,30,31,32)/t21-,23+

Potential Energy
Epot(MMFF94)=105.982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.669 g/mol
• logS: -5.89426
• SlogP: 5.7749
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769444
• Sterimol/B1: 2.11808
• Sterimol/B2: 2.93184
• Sterimol/B3: 7.26443
• Sterimol/B4: 8.52152
• Sterimol/L: 20.6944

Surface and Volume Properties

• Accessible surface: 815.639
• Positive charged surface: 638.494
• Negative charged surface: 172.307
• Volume: 491.5
• Hydrophobic surface: 714.342
• Hydrophilic surface: 101.297

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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