ANALYTICONDISCOVERY-ZINC04221943

MMsINC code: MMs00030346

• Type: Neutral
• Formula: C₂₇H₃₄N₆O₅
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1N(CCC(NC(=O)c2ccncc2)C1)C(=O)C1NCCC1)C(=O)N
• InChI: InChI=1/C27H34N6O5/c1-38-20-6-4-17(5-7-20)15-22(24(28)34)32-26(36)23-16-19(31-25(35)18-8-12-29-13-9-18)10-14-33(23)27(37)21-3-2-11-30-21/h4-9,12-13,19,21-23,30H,2-3,10-11,14-16H2,1H3,(H2,28,34)(H,31,35)(H,32,36)/t19-,21+,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=163.916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.606 g/mol
• logS: -3.54203
• SlogP: 0.14437
• Reactive groups: 0

Topological Properties

• Globularity: 0.230199
• Sterimol/B1: 3.66074
• Sterimol/B2: 4.27036
• Sterimol/B3: 6.75718
• Sterimol/B4: 9.56466
• Sterimol/L: 18.0811

Surface and Volume Properties

• Accessible surface: 767.326
• Positive charged surface: 560.115
• Negative charged surface: 207.211
• Volume: 490.75
• Hydrophobic surface: 571.676
• Hydrophilic surface: 195.65

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0