NCID-ZINC05010754

MMsINC code: MMs02427494

• Type: Neutral
• Formula: C₂₇H₃₂N₆O₇
• SMILES: O=C1NC(NC(=O)C)=Cc2ncc(nc12)CN(C)c1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)=O
• InChI: InChI=1/C27H32N6O7/c1-5-39-23(35)12-11-20(27(38)40-6-2)31-25(36)17-7-9-19(10-8-17)33(4)15-18-14-28-21-13-22(29-16(3)34)32-26(37)24(21)30-18/h7-10,13-14,20H,5-6,11-12,15H2,1-4H3,(H,31,36)(H2,29,32,34,37)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=133.842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.588 g/mol
• logS: -3.79904
• SlogP: 1.5621
• Reactive groups: 1

Topological Properties

• Globularity: 0.174608
• Sterimol/B1: 2.42514
• Sterimol/B2: 4.29747
• Sterimol/B3: 9.48176
• Sterimol/B4: 10.462
• Sterimol/L: 20.4688

Surface and Volume Properties

• Accessible surface: 925.009
• Positive charged surface: 634.022
• Negative charged surface: 290.987
• Volume: 508
• Hydrophobic surface: 613.954
• Hydrophilic surface: 311.055

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0