PUBCHEM-ZINC06694581

MMsINC code: MMs03842683

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₃
• SMILES: OCC(NC(=O)c1cc2[nH]cnc2cc1)C(=O)N1CCCCCC1
• InChI: InChI=1/C17H22N4O3/c22-10-15(17(24)21-7-3-1-2-4-8-21)20-16(23)12-5-6-13-14(9-12)19-11-18-13/h5-6,9,11,15,22H,1-4,7-8,10H2,(H,18,19)(H,20,23)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=77.1368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.388 g/mol
• logS: -2.77067
• SlogP: 1.0562
• Reactive groups: 0

Topological Properties

• Globularity: 0.105377
• Sterimol/B1: 2.76199
• Sterimol/B2: 3.81694
• Sterimol/B3: 5.19861
• Sterimol/B4: 5.41477
• Sterimol/L: 17.2748

Surface and Volume Properties

• Accessible surface: 573.436
• Positive charged surface: 410.967
• Negative charged surface: 162.469
• Volume: 312.75
• Hydrophobic surface: 423.299
• Hydrophilic surface: 150.137

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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