NCID-ZINC05822471

MMsINC code: MMs02502418

• Type: Neutral
• Formula: C₂₇H₂₉N₅O₅
• SMILES: O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C(N)C(CC)C)C2=O)C(O)(CC)C1=O
• InChI: InChI=1/C27H29N5O5/c1-4-14(3)22(28)24(33)31-29-11-16-15-8-6-7-9-20(15)30-23-17(16)12-32-21(23)10-19-18(25(32)34)13-37-26(35)27(19,36)5-2/h6-11,14,22,36H,4-5,12-13,28H2,1-3H3,(H,31,33)/b29-11-/t14-,22+,27-/m0/s1

Potential Energy
Epot(MMFF94)=174.351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.559 g/mol
• logS: -5.74024
• SlogP: 2.0159
• Reactive groups: 0

Topological Properties

• Globularity: 0.20724
• Sterimol/B1: 2.25983
• Sterimol/B2: 2.82061
• Sterimol/B3: 7.78358
• Sterimol/B4: 10.5543
• Sterimol/L: 16.4526

Surface and Volume Properties

• Accessible surface: 769.776
• Positive charged surface: 469.585
• Negative charged surface: 295.917
• Volume: 463.75
• Hydrophobic surface: 459.95
• Hydrophilic surface: 309.826

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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