NCID-ZINC01638682

MMsINC code: MMs02281116

• Type: Neutral
• Formula: C₂₇H₂₅N₅O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCc2cc3nc(N)c(nc3cc2)-c2ccccc2)cc1)CCC(O)=O
• InChI: InChI=1/C27H25N5O5/c28-25-24(17-4-2-1-3-5-17)30-20-11-6-16(14-22(20)31-25)15-29-19-9-7-18(8-10-19)26(35)32-21(27(36)37)12-13-23(33)34/h1-11,14,21,29H,12-13,15H2,(H2,28,31)(H,32,35)(H,33,34)(H,36,37)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=138.147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.527 g/mol
• logS: -4.89726
• SlogP: 3.8053
• Reactive groups: 0

Topological Properties

• Globularity: 0.0212491
• Sterimol/B1: 3.59495
• Sterimol/B2: 3.99968
• Sterimol/B3: 4.36337
• Sterimol/B4: 6.38861
• Sterimol/L: 25.1639

Surface and Volume Properties

• Accessible surface: 832.831
• Positive charged surface: 492.503
• Negative charged surface: 337.611
• Volume: 459.25
• Hydrophobic surface: 498.453
• Hydrophilic surface: 334.378

Pharmacophoric Properties

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