ANALYTICONDISCOVERY-ZINC05398713

MMsINC code: MMs00036236

• Type: Neutral
• Formula: C₂₁H₂₉N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)C1CCNCC1)C)C
• InChI: InChI=1/C21H29N5O5/c1-14(21(30)31-2)24-18(27)17-13-25(19(28)16-4-3-7-23-12-16)10-11-26(17)20(29)15-5-8-22-9-6-15/h3-4,7,12,14-15,17,22H,5-6,8-11,13H2,1-2H3,(H,24,27)/t14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=167.659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.493 g/mol
• logS: -1.36605
• SlogP: -0.5881
• Reactive groups: 0

Topological Properties

• Globularity: 0.0563195
• Sterimol/B1: 3.04437
• Sterimol/B2: 3.66857
• Sterimol/B3: 6.87211
• Sterimol/B4: 6.94807
• Sterimol/L: 18.7051

Surface and Volume Properties

• Accessible surface: 691.189
• Positive charged surface: 545.689
• Negative charged surface: 145.5
• Volume: 401
• Hydrophobic surface: 526.393
• Hydrophilic surface: 164.796

Pharmacophoric Properties

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