ANALYTICONDISCOVERY-ZINC05399543

MMsINC code: MMs00036345

• Type: Neutral
• Formula: C₂₆H₂₇N₅O₅
• SMILES: O1C2C(OCC2NC(=O)c2ccccc2C(O)=O)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
• InChI: InChI=1/C26H27N5O5/c1-31(2)16-9-7-15(8-10-16)19-11-12-27-26(29-19)30-21-14-36-22-20(13-35-23(21)22)28-24(32)17-5-3-4-6-18(17)25(33)34/h3-12,20-23H,13-14H2,1-2H3,(H,28,32)(H,33,34)(H,27,29,30)/t20-,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=140.17 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.532 g/mol
• logS: -5.50136
• SlogP: 2.2845
• Reactive groups: 0

Topological Properties

• Globularity: 0.0289241
• Sterimol/B1: 2.03931
• Sterimol/B2: 4.11662
• Sterimol/B3: 4.34203
• Sterimol/B4: 9.37902
• Sterimol/L: 23.7575

Surface and Volume Properties

• Accessible surface: 801.534
• Positive charged surface: 578.047
• Negative charged surface: 218.236
• Volume: 456.875
• Hydrophobic surface: 618.408
• Hydrophilic surface: 183.126

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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