ANALYTICONDISCOVERY-ZINC03839073

MMsINC code: MMs00026366

• Type: Neutral
• Formula: C₂₅H₃₇N₅O₅
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1N(CC(NC(=O)NCC=C)C1)C(=O)CC(C)(C)C)C(=O)N
• InChI: InChI=1/C25H37N5O5/c1-6-11-27-24(34)28-17-13-20(30(15-17)21(31)14-25(2,3)4)23(33)29-19(22(26)32)12-16-7-9-18(35-5)10-8-16/h6-10,17,19-20H,1,11-15H2,2-5H3,(H2,26,32)(H,29,33)(H2,27,28,34)/t17-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=98.4015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.601 g/mol
• logS: -4.60342
• SlogP: 1.09867
• Reactive groups: 1

Topological Properties

• Globularity: 0.0945662
• Sterimol/B1: 2.9445
• Sterimol/B2: 4.06518
• Sterimol/B3: 6.63254
• Sterimol/B4: 10.1462
• Sterimol/L: 21.8188

Surface and Volume Properties

• Accessible surface: 836.894
• Positive charged surface: 590.387
• Negative charged surface: 246.507
• Volume: 479.875
• Hydrophobic surface: 537.719
• Hydrophilic surface: 299.175

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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