PUBCHEM-ZINC06483987

MMsINC code: MMs03760260

• Type: Neutral
• Formula: C₁₆H₂₉N₇O₂
• SMILES: O(CCN=C(N)N)c1ccc(OC)cc1CNCCCCN=C(N)N
• InChI: InChI=1/C16H29N7O2/c1-24-13-4-5-14(25-9-8-23-16(19)20)12(10-13)11-21-6-2-3-7-22-15(17)18/h4-5,10,21H,2-3,6-9,11H2,1H3,(H4,17,18,22)(H4,19,20,23)

Potential Energy
Epot(MMFF94)=2.66098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.455 g/mol
• logS: -2.27076
• SlogP: -0.243
• Reactive groups: 0

Topological Properties

• Globularity: 0.0683861
• Sterimol/B1: 2.48417
• Sterimol/B2: 3.10186
• Sterimol/B3: 4.31886
• Sterimol/B4: 11.8582
• Sterimol/L: 18.4242

Surface and Volume Properties

• Accessible surface: 703.87
• Positive charged surface: 572.333
• Negative charged surface: 131.537
• Volume: 351.5
• Hydrophobic surface: 393.624
• Hydrophilic surface: 310.246

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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