PUBCHEM-ZINC06411866

MMsINC code: MMs03715039

• Type: Neutral
• Formula: C₁₉H₃₅N₅O₄
• SMILES: O=C(NC(C(CC)C)C(=O)N)C1N(CCC1)C(=O)C(NC(=O)C(N)C)C(C)C
• InChI: InChI=1/C19H35N5O4/c1-6-11(4)15(16(21)25)23-18(27)13-8-7-9-24(13)19(28)14(10(2)3)22-17(26)12(5)20/h10-15H,6-9,20H2,1-5H3,(H2,21,25)(H,22,26)(H,23,27)/t11-,12-,13+,14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=120.608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.52 g/mol
• logS: -2.82849
• SlogP: -0.5184
• Reactive groups: 0

Topological Properties

• Globularity: 0.140156
• Sterimol/B1: 4.20937
• Sterimol/B2: 5.10891
• Sterimol/B3: 5.16955
• Sterimol/B4: 6.31453
• Sterimol/L: 17.3687

Surface and Volume Properties

• Accessible surface: 690.34
• Positive charged surface: 490.67
• Negative charged surface: 199.671
• Volume: 393.5
• Hydrophobic surface: 399.182
• Hydrophilic surface: 291.158

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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