NCID-ZINC01606380

MMsINC code: MMs02258345

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=97.7361 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: 0.101728
• Sterimol/B1: 2.4941
• Sterimol/B2: 3.14097
• Sterimol/B3: 3.68053
• Sterimol/B4: 10.0022
• Sterimol/L: 12.7292

Surface and Volume Properties

• Accessible surface: 520.217
• Positive charged surface: 351.297
• Negative charged surface: 168.92
• Volume: 270.125
• Hydrophobic surface: 340.315
• Hydrophilic surface: 179.902

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