ANALYTICONDISCOVERY-ZINC04200868

MMsINC code: MMs00029609

• Type: Neutral
• Formula: C₂₈H₃₈N₆O₄
• SMILES: O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C1N(CC(NC(=O)NC2CCCCC2)C1)C(=O)C=C(C)C
• InChI: InChI=1/C28H38N6O4/c1-17(2)12-25(35)34-16-20(32-28(38)31-19-8-4-3-5-9-19)14-24(34)27(37)33-23(26(29)36)13-18-15-30-22-11-7-6-10-21(18)22/h6-7,10-12,15,19-20,23-24,30H,3-5,8-9,13-14,16H2,1-2H3,(H2,29,36)(H,33,37)(H2,31,32,38)/t20-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=81.9632 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: 0.0730838
• Sterimol/B1: 2.99172
• Sterimol/B2: 4.40343
• Sterimol/B3: 4.69645
• Sterimol/B4: 13.7328
• Sterimol/L: 19.6339

Surface and Volume Properties

• Accessible surface: 882.486
• Positive charged surface: 613.582
• Negative charged surface: 264.957
• Volume: 510.625
• Hydrophobic surface: 662.581
• Hydrophilic surface: 219.905

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