NCID-ZINC01558301

MMsINC code: MMs02221310

• Type: Neutral
• Formula: C₂₁H₃₁N₅O₄
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(C)C)C(=O)NN
• InChI: InChI=1/C21H31N5O4/c1-12(2)17(19(28)26-22)25-18(27)16(24-20(29)30-21(3,4)5)10-13-11-23-15-9-7-6-8-14(13)15/h6-9,11-12,16-17,23H,10,22H2,1-5H3,(H,24,29)(H,25,27)(H,26,28)/t16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=132.534 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.51 g/mol
• logS: -4.10264
• SlogP: 1.73437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0923066
• Sterimol/B1: 2.54994
• Sterimol/B2: 5.70246
• Sterimol/B3: 5.87043
• Sterimol/B4: 6.84288
• Sterimol/L: 17.3248

Surface and Volume Properties

• Accessible surface: 666.183
• Positive charged surface: 437.918
• Negative charged surface: 225.227
• Volume: 401.375
• Hydrophobic surface: 367.447
• Hydrophilic surface: 298.736

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1