ANALYTICONDISCOVERY-ZINC05397684

MMsINC code: MMs00036071

• Type: Neutral
• Formula: C₂₂H₃₀N₄O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)C1CCCCC1)C)C
• InChI: InChI=1/C22H30N4O5/c1-15(22(30)31-2)24-19(27)18-14-25(20(28)17-9-6-10-23-13-17)11-12-26(18)21(29)16-7-4-3-5-8-16/h6,9-10,13,15-16,18H,3-5,7-8,11-12,14H2,1-2H3,(H,24,27)/t15-,18-/m1/s1

Potential Energy
Epot(MMFF94)=171.947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.505 g/mol
• logS: -3.14477
• SlogP: 0.9926
• Reactive groups: 0

Topological Properties

• Globularity: 0.0565324
• Sterimol/B1: 3.11118
• Sterimol/B2: 3.66577
• Sterimol/B3: 6.99546
• Sterimol/B4: 7.14861
• Sterimol/L: 18.6695

Surface and Volume Properties

• Accessible surface: 698.767
• Positive charged surface: 539.752
• Negative charged surface: 159.015
• Volume: 404.875
• Hydrophobic surface: 561.704
• Hydrophilic surface: 137.063

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 0
• Oprea's lead like rule: 1