NCID-ZINC05441089

MMsINC code: MMs02463461

• Type: Neutral
• Formula: C₂₇H₄₆N₆O₄
• SMILES: O1C(C)C(NC(=O)CCCCCCCCCCCCC(C)C)C(O)C(O)C1Nc1ncnc2[nH]cnc12
• InChI: InChI=1/C27H46N6O4/c1-18(2)14-12-10-8-6-4-5-7-9-11-13-15-20(34)32-21-19(3)37-27(24(36)23(21)35)33-26-22-25(29-16-28-22)30-17-31-26/h16-19,21,23-24,27,35-36H,4-15H2,1-3H3,(H,32,34)(H2,28,29,30,31,33)/t19-,21-,23+,24+,27-/m1/s1

Potential Energy
Epot(MMFF94)=88.4077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.703 g/mol
• logS: -8.75356
• SlogP: 4.0534
• Reactive groups: 0

Topological Properties

• Globularity: 0.0139071
• Sterimol/B1: 2.79843
• Sterimol/B2: 4.00301
• Sterimol/B3: 4.64861
• Sterimol/B4: 6.80435
• Sterimol/L: 32.4356

Surface and Volume Properties

• Accessible surface: 968.212
• Positive charged surface: 783.514
• Negative charged surface: 184.698
• Volume: 523.75
• Hydrophobic surface: 669.803
• Hydrophilic surface: 298.409

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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