PUBCHEM-ZINC06616843

MMsINC code: MMs03822135

• Type: Neutral
• Formula: C₁₅H₂₆N₄O₅
• SMILES: OC1C(NC(=O)C(N)C(C)C)C=C(CC1O)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C15H26N4O5/c1-6(2)11(16)15(24)19-9-4-8(5-10(20)12(9)21)14(23)18-7(3)13(17)22/h4,6-7,9-12,20-21H,5,16H2,1-3H3,(H2,17,22)(H,18,23)(H,19,24)/t7-,9+,10-,11+,12+/m0/s1

Potential Energy
Epot(MMFF94)=69.9624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.396 g/mol
• logS: -1.10465
• SlogP: -2.5036
• Reactive groups: 0

Topological Properties

• Globularity: 0.0566051
• Sterimol/B1: 2.59425
• Sterimol/B2: 3.63979
• Sterimol/B3: 4.24267
• Sterimol/B4: 6.88859
• Sterimol/L: 17.8476

Surface and Volume Properties

• Accessible surface: 603.899
• Positive charged surface: 419
• Negative charged surface: 184.899
• Volume: 319.5
• Hydrophobic surface: 244.572
• Hydrophilic surface: 359.327

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0