ANALYTICONDISCOVERY-ZINC04147965

MMsINC code: MMs00029228

• Type: Neutral
• Formula: C₂₂H₃₄N₆O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)NC(C)C)Cc1cccnc1)C
• InChI: InChI=1/C22H34N6O5/c1-14(2)24-21(31)27-9-10-28(22(32)25-15(3)4)18(13-27)19(29)26-17(20(30)33-5)11-16-7-6-8-23-12-16/h6-8,12,14-15,17-18H,9-11,13H2,1-5H3,(H,24,31)(H,25,32)(H,26,29)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=102.06 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.551 g/mol
• logS: -2.01579
• SlogP: 0.50407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0698181
• Sterimol/B1: 2.46712
• Sterimol/B2: 4.73852
• Sterimol/B3: 7.92003
• Sterimol/B4: 8.15874
• Sterimol/L: 18.3841

Surface and Volume Properties

• Accessible surface: 780.085
• Positive charged surface: 594.352
• Negative charged surface: 185.733
• Volume: 445.5
• Hydrophobic surface: 599.02
• Hydrophilic surface: 181.065

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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