NCID-ZINC05822456

MMsINC code: MMs02502396

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=169.781 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: 0.0914713
• Sterimol/B1: 2.28917
• Sterimol/B2: 4.45749
• Sterimol/B3: 4.47474
• Sterimol/B4: 7.72427
• Sterimol/L: 18.7077

Surface and Volume Properties

• Accessible surface: 747.678
• Positive charged surface: 472.37
• Negative charged surface: 272.304
• Volume: 464
• Hydrophobic surface: 416.902
• Hydrophilic surface: 330.776

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