ANALYTICONDISCOVERY-ZINC03839066

MMsINC code: MMs00026360

• Type: Neutral
• Formula: C₂₃H₃₃N₅O₄
• SMILES: O=C(NC(Cc1ccccc1)C(=O)N)C1N(CC(NC(=O)NC(C)C)C1)C(=O)C=C(C)C
• InChI: InChI=1/C23H33N5O4/c1-14(2)10-20(29)28-13-17(26-23(32)25-15(3)4)12-19(28)22(31)27-18(21(24)30)11-16-8-6-5-7-9-16/h5-10,15,17-19H,11-13H2,1-4H3,(H2,24,30)(H,27,31)(H2,25,26,32)/t17-,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=80.1345 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 443.548 g/mol
• logS: -4.11347
• SlogP: 0.84247
• Reactive groups: 1

Topological Properties

• Globularity: 0.0742172
• Sterimol/B1: 2.50705
• Sterimol/B2: 4.81247
• Sterimol/B3: 5.79308
• Sterimol/B4: 10.4569
• Sterimol/L: 17.8339

Surface and Volume Properties

• Accessible surface: 777.493
• Positive charged surface: 525.921
• Negative charged surface: 251.572
• Volume: 438.125
• Hydrophobic surface: 551.231
• Hydrophilic surface: 226.262

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: 1