PUBCHEM-ZINC05500952

MMsINC code: MMs03288494

• Type: Neutral
• Formula: C₁₆H₂₅N₅O₄
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1[nH]cnc1)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C16H25N5O4/c1-16(2,3)25-15(24)20-11(7-10-8-18-9-19-10)14(23)21-6-4-5-12(21)13(17)22/h8-9,11-12H,4-7H2,1-3H3,(H2,17,22)(H,18,19)(H,20,24)/t11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=76.1274 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.407 g/mol
• logS: -2.30559
• SlogP: 0.32177
• Reactive groups: 0

Topological Properties

• Globularity: 0.0862144
• Sterimol/B1: 3.6894
• Sterimol/B2: 3.75001
• Sterimol/B3: 5.0239
• Sterimol/B4: 5.1707
• Sterimol/L: 15.1207

Surface and Volume Properties

• Accessible surface: 578.137
• Positive charged surface: 433.541
• Negative charged surface: 144.596
• Volume: 330.125
• Hydrophobic surface: 354.441
• Hydrophilic surface: 223.696

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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