ANALYTICONDISCOVERY-ZINC04201082

MMsINC code: MMs00029749

• Type: Neutral
• Formula: C₂₈H₃₈N₆O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C1N(CCC1NC(=O)NC1CCCCC1)C(=O)C=C(C)C
• InChI: InChI=1/C28H38N6O4/c1-17(2)14-24(35)34-13-12-22(33-28(38)31-19-8-4-3-5-9-19)25(34)27(37)32-23(26(29)36)15-18-16-30-21-11-7-6-10-20(18)21/h6-7,10-11,14,16,19,22-23,25,30H,3-5,8-9,12-13,15H2,1-2H3,(H2,29,36)(H,32,37)(H2,31,33,38)/t22-,23+,25-/m0/s1

Potential Energy
Epot(MMFF94)=84.278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.65 g/mol
• logS: -5.22009
• SlogP: 2.24807
• Reactive groups: 1

Topological Properties

• Globularity: 0.137383
• Sterimol/B1: 3.67178
• Sterimol/B2: 4.304
• Sterimol/B3: 6.53915
• Sterimol/B4: 9.05254
• Sterimol/L: 19.712

Surface and Volume Properties

• Accessible surface: 813.888
• Positive charged surface: 563.26
• Negative charged surface: 247.284
• Volume: 509.5
• Hydrophobic surface: 634.425
• Hydrophilic surface: 179.463

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1
• Oprea's lead like rule: 0