ANALYTICONDISCOVERY-ZINC03839301

MMsINC code: MMs00026499

• Type: Neutral
• Formula: C₂₅H₃₂N₄O₅
• SMILES: O(C)c1ccc(cc1)C(=O)N1C2C(NC(=O)C3N(CC(NC(=O)C4CCCCC4)C3)C2=O)CC1
• InChI: InChI=1/C25H32N4O5/c1-34-18-9-7-16(8-10-18)24(32)28-12-11-19-21(28)25(33)29-14-17(13-20(29)23(31)27-19)26-22(30)15-5-3-2-4-6-15/h7-10,15,17,19-21H,2-6,11-14H2,1H3,(H,26,30)(H,27,31)/t17-,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=205.648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.554 g/mol
• logS: -4.5917
• SlogP: 1.0741
• Reactive groups: 0

Topological Properties

• Globularity: 0.0303012
• Sterimol/B1: 3.36758
• Sterimol/B2: 3.68459
• Sterimol/B3: 4.13198
• Sterimol/B4: 8.77059
• Sterimol/L: 22.511

Surface and Volume Properties

• Accessible surface: 751.421
• Positive charged surface: 558.982
• Negative charged surface: 192.439
• Volume: 434.875
• Hydrophobic surface: 610.183
• Hydrophilic surface: 141.238

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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