NCID-ZINC05707433

MMsINC code: MMs02488287

• Type: Neutral
• Formula: C₁₇H₂₅N₅O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCCNC(N)=N
• InChI: InChI=1/C17H25N5O4/c1-11(23)21-14(10-12-6-3-2-4-7-12)15(24)22-13(16(25)26)8-5-9-20-17(18)19/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t13-,14-/m1/s1

Potential Energy
Epot(MMFF94)=34.3167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.418 g/mol
• logS: -2.49233
• SlogP: -0.43356
• Reactive groups: 0

Topological Properties

• Globularity: 0.13527
• Sterimol/B1: 3.76147
• Sterimol/B2: 3.81557
• Sterimol/B3: 5.25211
• Sterimol/B4: 7.67314
• Sterimol/L: 17.3021

Surface and Volume Properties

• Accessible surface: 646.217
• Positive charged surface: 423.946
• Negative charged surface: 222.271
• Volume: 343.375
• Hydrophobic surface: 359.909
• Hydrophilic surface: 286.308

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0