PUBCHEM-ZINC06411844

MMsINC code: MMs03715020

• 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)=121.125 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: 0.212073
• Sterimol/B1: 2.51006
• Sterimol/B2: 4.40489
• Sterimol/B3: 7.28029
• Sterimol/B4: 7.53844
• Sterimol/L: 16.3319

Surface and Volume Properties

• Accessible surface: 690.665
• Positive charged surface: 491.487
• Negative charged surface: 199.177
• Volume: 397.375
• Hydrophobic surface: 398.786
• Hydrophilic surface: 291.879

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