ANALYTICONDISCOVERY-ZINC03838721

MMsINC code: MMs00026132

• Type: Neutral
• Formula: C₂₇H₃₃N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)c1cccnc1)CC1CCCCC1)C
• InChI: InChI=1/C27H33N5O5/c1-37-27(36)22(15-19-7-3-2-4-8-19)30-24(33)23-18-31(25(34)20-9-5-11-28-16-20)13-14-32(23)26(35)21-10-6-12-29-17-21/h5-6,9-12,16-17,19,22-23H,2-4,7-8,13-15,18H2,1H3,(H,30,33)/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=224.187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.591 g/mol
• logS: -4.47584
• SlogP: 2.0716
• Reactive groups: 0

Topological Properties

• Globularity: 0.128854
• Sterimol/B1: 2.17961
• Sterimol/B2: 2.26574
• Sterimol/B3: 6.105
• Sterimol/B4: 13.9933
• Sterimol/L: 16.5109

Surface and Volume Properties

• Accessible surface: 776.841
• Positive charged surface: 597.439
• Negative charged surface: 179.402
• Volume: 478.125
• Hydrophobic surface: 654.932
• Hydrophilic surface: 121.909

Pharmacophoric Properties

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