PUBCHEM-ZINC03871820

MMsINC code: MMs03080732

• Type: Neutral
• Formula: C₂₇H₂₄N₄O₆
• SMILES: O=C1N(Cc2c1ccc(NCc1cc3c4c(NC(=NC4=O)C)ccc3cc1)c2)C(CCC(O)=O)C(O)=O
• InChI: InChI=1/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1

Potential Energy
Epot(MMFF94)=111.944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.511 g/mol
• logS: -5.87896
• SlogP: 4.2426
• Reactive groups: 0

Topological Properties

• Globularity: 0.0328327
• Sterimol/B1: 2.89879
• Sterimol/B2: 3.56478
• Sterimol/B3: 4.39351
• Sterimol/B4: 9.30878
• Sterimol/L: 21.337

Surface and Volume Properties

• Accessible surface: 790.877
• Positive charged surface: 473.38
• Negative charged surface: 306.876
• Volume: 448.5
• Hydrophobic surface: 481.679
• Hydrophilic surface: 309.198

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0