ANALYTICONDISCOVERY-ZINC05399522

MMsINC code: MMs00036341

• Type: Neutral
• Formula: C₂₇H₃₅N₅O₅
• SMILES: O1C2C(OCC2NC(=O)CC2(CCCC2)CC(O)=O)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
• InChI: InChI=1/C27H35N5O5/c1-32(2)18-7-5-17(6-8-18)19-9-12-28-26(30-19)31-21-16-37-24-20(15-36-25(21)24)29-22(33)13-27(14-23(34)35)10-3-4-11-27/h5-9,12,20-21,24-25H,3-4,10-11,13-16H2,1-2H3,(H,29,33)(H,34,35)(H,28,30,31)/t20-,21-,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=131.44 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 509.607 g/mol
• logS: -5.68435
• SlogP: 2.6977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0332506
• Sterimol/B1: 1.969
• Sterimol/B2: 4.84075
• Sterimol/B3: 5.42633
• Sterimol/B4: 9.2869
• Sterimol/L: 24.7879

Surface and Volume Properties

• Accessible surface: 846.257
• Positive charged surface: 646.625
• Negative charged surface: 194.096
• Volume: 483.875
• Hydrophobic surface: 667.639
• Hydrophilic surface: 178.618

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: 1
• Oprea's lead like rule: 0