NCID-ZINC06002434

MMsINC code: MMs02514475

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=101.36 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: 0.208851
• Sterimol/B1: 2.05291
• Sterimol/B2: 4.19485
• Sterimol/B3: 4.30893
• Sterimol/B4: 10.1619
• Sterimol/L: 14.9365

Surface and Volume Properties

• Accessible surface: 612.787
• Positive charged surface: 449.524
• Negative charged surface: 163.262
• Volume: 366.625
• Hydrophobic surface: 346.12
• Hydrophilic surface: 266.667

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