ANALYTICONDISCOVERY-ZINC05399282

MMsINC code: MMs00036306

• Type: Neutral
• Formula: C₂₆H₂₉N₅O₄
• SMILES: O1C2C(OCC2NC(=O)COc2ccccc2)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
• InChI: InChI=1/C26H29N5O4/c1-31(2)18-10-8-17(9-11-18)20-12-13-27-26(29-20)30-22-15-35-24-21(14-34-25(22)24)28-23(32)16-33-19-6-4-3-5-7-19/h3-13,21-22,24-25H,14-16H2,1-2H3,(H,28,32)(H,27,29,30)/t21-,22-,24+,25+/m0/s1

Potential Energy
Epot(MMFF94)=141.034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.549 g/mol
• logS: -5.60878
• SlogP: 2.3515
• Reactive groups: 0

Topological Properties

• Globularity: 0.0113143
• Sterimol/B1: 2.01242
• Sterimol/B2: 3.58459
• Sterimol/B3: 3.73302
• Sterimol/B4: 9.62983
• Sterimol/L: 26.8159

Surface and Volume Properties

• Accessible surface: 821.084
• Positive charged surface: 593.972
• Negative charged surface: 221.802
• Volume: 456.25
• Hydrophobic surface: 694.504
• Hydrophilic surface: 126.58

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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