ANALYTICONDISCOVERY-ZINC05399522

MMsINC code: MMs00036342

• Type: Ionized
• Formula: C₂₇H₃₄N₅O₅-
• 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)/p-1/t20-,21-,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=78.1829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.599 g/mol
• logS: -5.9448
• SlogP: 1.363
• Reactive groups: 0

Topological Properties

• Globularity: 0.0260489
• Sterimol/B1: 2.90769
• Sterimol/B2: 3.0938
• Sterimol/B3: 5.3517
• Sterimol/B4: 7.49896
• Sterimol/L: 25.9323

Surface and Volume Properties

• Accessible surface: 825.931
• Positive charged surface: 616.207
• Negative charged surface: 205.049
• Volume: 486.375
• Hydrophobic surface: 659.822
• Hydrophilic surface: 166.109

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 2
• 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