CHEMDIV-ZINC06721393

MMsINC code: MMs01000922

• Type: Neutral
• Formula: C₂₁H₂₉N₅O₄
• SMILES: O(CC(O)Cn1c2c(nc1NCCC(C)C)N(C)C(=O)NC2=O)c1cc(ccc1)C
• InChI: InChI=1/C21H29N5O4/c1-13(2)8-9-22-20-23-18-17(19(28)24-21(29)25(18)4)26(20)11-15(27)12-30-16-7-5-6-14(3)10-16/h5-7,10,13,15,27H,8-9,11-12H2,1-4H3,(H,22,23)(H,24,28,29)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=18.6882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.494 g/mol
• logS: -4.86804
• SlogP: 2.65542
• Reactive groups: 0

Topological Properties

• Globularity: 0.0746489
• Sterimol/B1: 2.34818
• Sterimol/B2: 5.93345
• Sterimol/B3: 6.53404
• Sterimol/B4: 8.61644
• Sterimol/L: 17.2459

Surface and Volume Properties

• Accessible surface: 737.71
• Positive charged surface: 519.574
• Negative charged surface: 218.136
• Volume: 401.5
• Hydrophobic surface: 525.335
• Hydrophilic surface: 212.375

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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