NCID-ZINC01606377

MMsINC code: MMs02258339

• Type: Neutral
• Formula: C₁₄H₂₀N₄O₂
• SMILES: O=C(NC(Cc1ccccc1)C(=O)NN)C1NCCC1
• InChI: InChI=1/C14H20N4O2/c15-18-14(20)12(9-10-5-2-1-3-6-10)17-13(19)11-7-4-8-16-11/h1-3,5-6,11-12,16H,4,7-9,15H2,(H,17,19)(H,18,20)/t11-,12+/m1/s1

Potential Energy
Epot(MMFF94)=94.5939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.34 g/mol
• logS: -2.17029
• SlogP: -0.54423
• Reactive groups: 0

Topological Properties

• Globularity: 0.117382
• Sterimol/B1: 2.46558
• Sterimol/B2: 3.17852
• Sterimol/B3: 3.81468
• Sterimol/B4: 9.87215
• Sterimol/L: 12.71

Surface and Volume Properties

• Accessible surface: 518.428
• Positive charged surface: 347.712
• Negative charged surface: 170.715
• Volume: 273.5
• Hydrophobic surface: 345.493
• Hydrophilic surface: 172.935

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1