NCID-ZINC05822455

MMsINC code: MMs02502394

• Type: Neutral
• Formula: C₂₇H₂₉N₅O₅
• SMILES: O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C(N)CC(C)C)C2=O)C(O)(CC)C1=O
• InChI: InChI=1/C27H29N5O5/c1-4-27(36)19-10-22-23-17(12-32(22)25(34)18(19)13-37-26(27)35)16(15-7-5-6-8-21(15)30-23)11-29-31-24(33)20(28)9-14(2)3/h5-8,10-11,14,20,36H,4,9,12-13,28H2,1-3H3,(H,31,33)/b29-11-/t20-,27+/m1/s1

Potential Energy
Epot(MMFF94)=167.822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.559 g/mol
• logS: -6.05369
• SlogP: 2.0159
• Reactive groups: 0

Topological Properties

• Globularity: 0.248603
• Sterimol/B1: 2.56628
• Sterimol/B2: 5.222
• Sterimol/B3: 7.12964
• Sterimol/B4: 8.33458
• Sterimol/L: 15.2378

Surface and Volume Properties

• Accessible surface: 781.202
• Positive charged surface: 482.001
• Negative charged surface: 294.376
• Volume: 466.875
• Hydrophobic surface: 465.357
• Hydrophilic surface: 315.845

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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