ANALYTICONDISCOVERY-ZINC05396774

MMsINC code: MMs00035886

• Type: Neutral
• Formula: C₂₅H₃₇N₅O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1ccc(N(C)C)cc1)C(=O)NC1CCCCC1)C)C
• InChI: InChI=1/C25H37N5O5/c1-17(24(33)35-4)26-22(31)21-16-29(23(32)18-10-12-20(13-11-18)28(2)3)14-15-30(21)25(34)27-19-8-6-5-7-9-19/h10-13,17,19,21H,5-9,14-16H2,1-4H3,(H,26,31)(H,27,34)/t17-,21-/m1/s1

Potential Energy
Epot(MMFF94)=174.796 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.601 g/mol
• logS: -3.78816
• SlogP: 1.599
• Reactive groups: 0

Topological Properties

• Globularity: 0.046721
• Sterimol/B1: 3.29706
• Sterimol/B2: 3.98506
• Sterimol/B3: 6.43803
• Sterimol/B4: 9.62127
• Sterimol/L: 19.3931

Surface and Volume Properties

• Accessible surface: 816.55
• Positive charged surface: 640.411
• Negative charged surface: 176.139
• Volume: 472
• Hydrophobic surface: 691.192
• Hydrophilic surface: 125.358

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0