NCID-ZINC06002431

MMsINC code: MMs02514473

• Type: Neutral
• Formula: C₁₇H₂₉N₅O₆
• SMILES: O=C1NCCC(=O)NCCCCC(NC(=O)C(N)CC(O)=O)C(=O)NC1(C)C
• InChI: InChI=1/C17H29N5O6/c1-17(2)16(28)20-8-6-12(23)19-7-4-3-5-11(15(27)22-17)21-14(26)10(18)9-13(24)25/h10-11H,3-9,18H2,1-2H3,(H,19,23)(H,20,28)(H,21,26)(H,22,27)(H,24,25)/t10-,11-/m1/s1

Potential Energy
Epot(MMFF94)=101.355 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.448 g/mol
• logS: -1.14043
• SlogP: -2.0256
• Reactive groups: 0

Topological Properties

• Globularity: 0.35926
• Sterimol/B1: 2.73108
• Sterimol/B2: 3.3509
• Sterimol/B3: 7.26716
• Sterimol/B4: 8.28529
• Sterimol/L: 13.1446

Surface and Volume Properties

• Accessible surface: 600.571
• Positive charged surface: 446.03
• Negative charged surface: 154.541
• Volume: 364.625
• Hydrophobic surface: 329.615
• Hydrophilic surface: 270.956

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0