ANALYTICONDISCOVERY-ZINC04200912

MMsINC code: MMs00029649

• Type: Neutral
• Formula: C₂₄H₃₁N₇O₅
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1N(CC(NC(=O)NC(C)C)C1)C(=O)c1nccnc1)C(=O)N
• InChI: InChI=1/C24H31N7O5/c1-14(2)28-24(35)29-16-11-20(31(13-16)23(34)19-12-26-8-9-27-19)22(33)30-18(21(25)32)10-15-4-6-17(36-3)7-5-15/h4-9,12,14,16,18,20H,10-11,13H2,1-3H3,(H2,25,32)(H,30,33)(H2,28,29,35)/t16-,18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=128.452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.556 g/mol
• logS: -2.41136
• SlogP: -0.01133
• Reactive groups: 1

Topological Properties

• Globularity: 0.08948
• Sterimol/B1: 4.41315
• Sterimol/B2: 5.02011
• Sterimol/B3: 5.15868
• Sterimol/B4: 8.98467
• Sterimol/L: 20.7696

Surface and Volume Properties

• Accessible surface: 822.551
• Positive charged surface: 612.42
• Negative charged surface: 210.131
• Volume: 461
• Hydrophobic surface: 556.204
• Hydrophilic surface: 266.347

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0