SIAL-ZINC04544139

MMsINC code: MMs03921722

• Type: Neutral
• Formula: C₁₉H₃₅N₅O₇
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C(O)C)CC(=O)N)C(C)C)C(C)C)C
• InChI: InChI=1/C19H35N5O7/c1-8(2)14(18(29)24-15(9(3)4)19(30)31-6)23-16(27)11(7-12(20)26)22-17(28)13(21)10(5)25/h8-11,13-15,25H,7,21H2,1-6H3,(H2,20,26)(H,22,28)(H,23,27)(H,24,29)/t10-,11-,13-,14+,15-/m1/s1

Potential Energy
Epot(MMFF94)=124.402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.517 g/mol
• logS: -1.95443
• SlogP: -2.4907
• Reactive groups: 0

Topological Properties

• Globularity: 0.0716001
• Sterimol/B1: 2.2596
• Sterimol/B2: 4.52309
• Sterimol/B3: 6.56717
• Sterimol/B4: 7.2992
• Sterimol/L: 19.1691

Surface and Volume Properties

• Accessible surface: 724.712
• Positive charged surface: 520.468
• Negative charged surface: 204.243
• Volume: 417.875
• Hydrophobic surface: 373.354
• Hydrophilic surface: 351.358

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0