ANALYTICONDISCOVERY-ZINC03839067

MMsINC code: MMs00026361

• Type: Neutral
• Formula: C₂₄H₃₂N₆O₄
• SMILES: O=C(N1CC(NC(=O)NC(C)C)CC1C(=O)NC(Cc1ccccc1)C(=O)N)c1n(ccc1)C
• InChI: InChI=1/C24H32N6O4/c1-15(2)26-24(34)27-17-13-20(30(14-17)23(33)19-10-7-11-29(19)3)22(32)28-18(21(25)31)12-16-8-5-4-6-9-16/h4-11,15,17-18,20H,12-14H2,1-3H3,(H2,25,31)(H,28,32)(H2,26,27,34)/t17-,18+,20-/m0/s1

Potential Energy
Epot(MMFF94)=83.6784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.558 g/mol
• logS: -3.21449
• SlogP: 0.88777
• Reactive groups: 1

Topological Properties

• Globularity: 0.0782416
• Sterimol/B1: 2.7153
• Sterimol/B2: 4.82657
• Sterimol/B3: 5.18276
• Sterimol/B4: 10.848
• Sterimol/L: 17.6556

Surface and Volume Properties

• Accessible surface: 782.232
• Positive charged surface: 525.429
• Negative charged surface: 256.803
• Volume: 452.25
• Hydrophobic surface: 530.534
• Hydrophilic surface: 251.698

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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