PUBCHEM-ZINC06358376

MMsINC code: MMs03684765

• Type: Neutral
• Formula: C₁₅H₂₇N₅O₄
• SMILES: O=C(NC(C(=O)\N=C(/C(=O)NC(C(=O)N)C)\C)C)C(N)C(CC)C
• InChI: InChI=1/C15H27N5O4/c1-6-7(2)11(16)15(24)20-10(5)14(23)19-9(4)13(22)18-8(3)12(17)21/h7-8,10-11H,6,16H2,1-5H3,(H2,17,21)(H,18,22)(H,20,24)/b19-9-/t7-,8-,10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=96.9058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.412 g/mol
• logS: -2.62678
• SlogP: -1.158
• Reactive groups: 0

Topological Properties

• Globularity: 0.110406
• Sterimol/B1: 2.49427
• Sterimol/B2: 3.19734
• Sterimol/B3: 5.46494
• Sterimol/B4: 7.79716
• Sterimol/L: 14.4706

Surface and Volume Properties

• Accessible surface: 628.841
• Positive charged surface: 428.525
• Negative charged surface: 200.315
• Volume: 330.125
• Hydrophobic surface: 330.774
• Hydrophilic surface: 298.067

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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